Benzene
PubChem CID: 241
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| Compound Synonyms | benzene, benzol, 71-43-2, Cyclohexatriene, benzole, Pyrobenzole, Benzine, Benzen, Coal naphtha, Pyrobenzol, Mineral naphtha, Phene, Phenyl hydride, Benzolene, Bicarburet of hydrogen, Motor benzol, Benzeen, Benzin, Benzolo, Fenzen, [6]Annulene, Nitration benzene, (6)Annulene, Benzol 90, NCI-C55276, Benzine (Obs.), Rcra waste number U019, Benzin (Obs.), Benzinum, Caswell No. 077, Benzene, pure, 1,3,5-cyclohexatriene, CCRIS 70, HSDB 35, NSC 67315, UN 1114, CHEBI:16716, EINECS 200-753-7, EPA Pesticide Chemical Code 008801, DTXSID3039242, AI3-00808, UNII-J64922108F, BENZENE (BENZOL), NSC-67315, UN1114, DTXCID20135, CHEMBL277500, J64922108F, EC 200-753-7, NSC67315, MFCD00003009, 54682-86-9, BENZENE (IARC), BENZENE [IARC], BENZENE (MART.), BENZENE [MART.], BENZENE (USP-RS), BENZENE [USP-RS], phenylmanganese iodide, Benzeen [Dutch], Benzen [Polish], Fenzen [Czech], Benzolo [Italian], BNZ, Benzene 100 microg/mL in Methanol, Benzene, ACS reagent, >=99.0%, BENZENE (1,3,5-D3), 62485-97-6, benzene,iodomanganese(1+), Benzolum, Benzene (including benzene from gasoline), p-benzene, benzene-, C6H6, 26181-88-4, 1hyz, 1swi, benzin /obsolete/, 1,4-phenylene, benzine /obsolete/, [6]-annulene, Benzene ACS Grade, Benzene HPLC grade, Benzene, for HPLC, Caswell no 077, {[6]Annulene}, MINERAL NAPHTA, Ph-H, Phenyl, Phenyl Radical, 2z9g, 4i7j, HEADACHE INSOMNIA, BENZENE [VANDF], BENZINUM [HPUS], Benzene + aniline combo, BENZENE [HSDB], BENZENE [MI], Benzene, labeled with carbon-14 and tritium, WLN: RH, BENZENE [WHO-DD], 22 - BTEX in Soil, Epitope ID:116867, Benzene, purification grade, Benzene, analytical standard, 5 - VOCs, Benzene, LR, >=99%, ghl.PD_Mitscher_leg0.503, Benzene, anhydrous, 99.8%, Benzene, AR, >=99.5%, 34J - WFD J, 3,4-DNH, 1l83, 220l, 223l, 7 - VOCs (Perkin Elmer tubes), Benzene 10 microg/mL in Methanol, DTXSID101337601, DTXSID301037374, trans-N-Methylphenylcyclopropylamine, BCP26158, Benzene 20 microg/mL in Triacetin, Benzene, for HPLC, >=99.8%, Benzene, for HPLC, >=99.9%, Tox21_202487, BDBM50167939, BM 613, MSK001098, STL264205, Benzene 5000 microg/mL in Methanol, Benzene, purum, >=99.0% (GC), 18C - Benzenes, Toluene and Xylenes, AKOS008967253, Benzene, SAJ first grade, >=99.0%, CAS-71-43-2, USEPA/OPP Pesticide Code: 008801, ACETONE IMPURITY C [EP IMPURITY], Benzene [UN1114] [Flammable liquid], Benzene, JIS special grade, >=99.5%, erythro-Phenyl-2-piperidyl-carbinol,(-), NCGC00090744-01, NCGC00090744-02, NCGC00163890-01, NCGC00163890-02, NCGC00260036-01, trans-N, N-Dimethylphenylcyclopropylamine, Cc-34,(+/-), RNG, 12A. - VOCs - Carbopack X sorbent tubes, 1ST001098, Benzene Content (Nominal: 0.62% Volume), DS-002542, B0020, NS00009783, Q0038, Q2270, Benzene 30 microg/mL in N,N-Dimethylacetamide, Benzene, ACS spectrophotometric grade, >=99%, C01407, Benzene, ReagentPlus(R), thiophene free, >=99%, InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6, 12 - VOCs - Tenax TA sorbent tubes (Perkin Elmer), Benzene, puriss. p.a., Reag. Ph. Eur., >=99.7%, Q26841227, BIPERIDEN HYDROCHLORIDE IMPURITY F [EP IMPURITY], Benzene, Pharmaceutical Secondary Standard, Certified Reference Material, Benzene, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC), 200-753-7, 25053-22-9, 3355-34-8 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Description | It is used in processing of modified hop extract Benzene occurs sufficiently often as a component of organic molecules that there is a Unicode symbol in the Miscellaneous Technical block with the code U+232C (?) to represent it with three double bonds, and U+23E3 (?) for a delocalized version., Benzene, or benzol, is an organic chemical compound the molecular formula C6H6. It is sometimes abbreviated Ph?H. Benzene is a colorless and highly flammable liquid with a sweet smell and a relatively high melting point. Because it is a known carcinogen, its use as an additive in gasoline is now limited, but it is an important industrial solvent and precursor in the production of drugs, plastics, synthetic rubber, and dyes. Benzene is a natural constituent of crude oil, and may be synthesized from other compounds present in petroleum. Benzene is an aromatic hydrocarbon and the second [n]-annulene (-annulene), a cyclic hydrocarbon with a continuous pi bond., Human exposure to benzene is a global health problem. Benzene targets liver, kidney, lung, heart and the brain and can cause DNA strand breaks, chromosomal damage etc. Benzene causes cancer in both animals and humans. Benzene was first reported to induce cancer in humans in the 1920s. The chemical industry claims it wasn't until 1979 that the cancer inducing properties were determined "conclusively" in humans, despite many references to this fact in the medical literature. Industry exploited this "discrepancy" and tried to discredit animal studies which showed benzene caused cancer saying that they weren't relevant to humans. Benzene has been shown to cause cancer in both sexes of multiple species of laboratory animals exposed via various routes., In catalytic reforming, a mixture of hydrocarbons with boiling points between 60?200 °C is blended with hydrogen gas and then exposed to a bifunctional platinum chloride or rhenium chloride catalyst at 500?525 °C and pressures ranging from 8?50 atm. Under these conditions, aliphatic hydrocarbons form rings and lose hydrogen to become aromatic hydrocarbons. The aromatic products of the reaction are then separated from the reaction mixture (or reformate) by extraction with any one of a number of solvents, including diethylene glycol or sulfolane, and benzene is then separated from the other aromatics by distillation. The extraction step of aromatics from the reformate is designed to produce aromatics with lowest non-aromatic components. So-called "BTX (Benzene-Toluene-Xylenes)" process consists of such extraction and distillation steps. One such widely used process from UOP was licensed to producers and called the Udex process., Several tests can determine exposure to benzene. There is a test for measuring benzene in the breath, this test must be done shortly after exposure. Benzene can also be measured in the blood, however, because benzene disappears rapidly from the blood, measurements are accurate only for extremely recent exposures. Benzene exposure should always be minimized., The new understanding of benzene, and hence of all aromatic compounds, proved to be so important for both pure and applied chemistry that in 1890 the German Chemical Society organized an elaborate appreciation in Kekulé's honor, celebrating the twenty-fifth anniversary of his first benzene paper. Here Kekulé spoke of the creation of the theory. He said that he had discovered the ring shape of the benzene molecule after having a reverie or day-dream of a snake seizing its own tail (this is a common symbol in many ancient cultures known as the Ouroboros). This vision, he said, came to him after years of studying the nature of carbon-carbon bonds. This was 7 years after he had solved the problem of how carbon atoms could bond to up to four other atoms at the same time. It is curious that a similar, humorous depiction of benzene had appeared in 1886 in the Berichte der Durstigen Chemischen Gesellschaft (Journal of the Thirsty Chemical Society), a parody of the Berichte der Deutschen Chemischen Gesellschaft, only the parody had monkeys seizing each other in a circle, rather than snakes as in Kekulé's anecdote. Some historians have suggested that the parody was a lampoon of the snake anecdote, possibly already well-known through oral transmission even if it had not yet appeared in print. Others have speculated that Kekulé's story in 1890 was a re-parody of the monkey spoof, and was a mere invention rather than a recollection of an event in his life. Kekulé's 1890 speech in which these anecdotes appeared has been translated into English. If one takes the anecdote as the memory of a real event, circumstances mentioned in the story suggest that it must have happened early in 1862., Toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (PMID 16183116)., It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. Benzene causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide., Trace amounts of benzene may result whenever carbon-rich materials undergo incomplete combustion. It is produced in volcanoes and forest fires, and is also a component of cigarette smoke. Benzene is a principal component of combustion products produced by the burning of PVC (polyvinyl chloride). Benzene is found in many foods, some of which are safflower, lovage, common bean, and guava. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 15.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00720, P16473, P04637, P19793, Q03181, Q9R1A7 |
| Iupac Name | benzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Target Id | NPT210, NPT539 |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Molecular Formula | C6H6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHOVQNZJYSORNB-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.764 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 2.1 |
| Synonyms | (6)Annulene, [6]Annulene, {[6]annulene}, Annulene, Aromatic alkane, Benzeen, Benzen, Benzin, Benzine, Benzinum, Benzol, Benzol 90, Benzole, Benzolene, Benzolo, Benzolum, Bicarburet OF hydrogen, BNZ, Carbon oil, Coal naphtha, Cyclohexatriene, Fenzen, Mineral naphtha, Motor benzol, Phene, Phenyl hydride, Polystream, Pyrobenzol, Pyrobenzole, RNG |
| Substituent Name | Monocyclic benzene moiety, Hydrocarbon, Aromatic homomonocyclic compound |
| Compound Name | Benzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 78.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 78.047 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 78.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.4062067999999996 |
| Inchi | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
| Smiles | C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all