Benzoic Acid
PubChem CID: 243
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| Compound Synonyms | benzoic acid, 65-85-0, Dracylic acid, benzenecarboxylic acid, Carboxybenzene, Benzeneformic acid, phenylformic acid, Benzenemethanoic acid, Phenylcarboxylic acid, benzoate, Retardex, Benzoesaeure GK, Benzoesaeure GV, Retarder BA, Tenn-Plas, Acide benzoique, Salvo liquid, Solvo powder, Benzoesaeure, Benzoic acid, tech., Unisept BZA, HA 1 (acid), Kyselina benzoova, Benzoic acid (natural), HA 1, Benzoate (VAN), Benzenemethonic acid, FEMA No. 2131, Vevovitall, Acido benzoico, Menno-florades, NSC 149, Benzoesaeure [German], Caswell No. 081, Diacylic acid, Oracylic acid, Benzoicum acidum, CCRIS 1893, HSDB 704, Acide benzoique [French], Acido benzoico [Italian], E 210, Kyselina benzoova [Czech], AI3-0310, AI3-03710, Diacylate, EPA Pesticide Chemical Code 009101, CHEBI:30746, Salvo powder, Acidum benzoicum, NSC-149, UNII-8SKN0B0MIM, E210, Salvo, liquid, Solvo, powder, 8SKN0B0MIM, Benzoic acid (e 210), EINECS 200-618-2, MFCD00002398, Tennplas, DTXSID6020143, Retarded BA, INS-210, Aromatic carboxylic acid, Benzoic acid [USP:JAN], BENZOIC-4-D1 ACID, DTXCID80143, INS NO.210, E-210, EC 200-618-2, Benzeneformate, Benzenemethanoate, Phenylcarboxylate, Benzenecarboxylate, Benzoic acid 100 microg/mL in Acetone, Benzoicacid, Benzoic acid (USP:JAN), BENZOIC ACID (II), BENZOIC ACID [II], Benzoic Acid 2000 microg/mL in Dichloromethane, BENZOIC ACID (MART.), BENZOIC ACID [MART.], BENZOIC ACID (USP-RS), BENZOIC ACID [USP-RS], Benzoic acid-ring-UL-14C, BENZOIC ACID (EP MONOGRAPH), BENZOIC ACID [EP MONOGRAPH], BENZOIC ACID (USP MONOGRAPH), BENZOIC ACID [USP MONOGRAPH], Acid, Benzoic, Benzoic acid [USAN:JAN], CAS-65-85-0, MFCD00002400, NSC7918, B A, Benzoic acid (TN), phenylcarboxy, Dracylate, ProvitaCombat, benzoic aicd, benzoic-acid, benzoic_acid, bezoic acid, Aromatic acid, benzenecarboxylic, Benzoicum Ac, Eyelids Wipes, benzoic- acid, Provita Equiband, Retarder BAX, 1gyx, 1kqb, Rheumatism Diarrhea, Sodium benzoic acid, Benzoic Acid,(S), CARBOXYLBENZENE, DIACYCLIC ACID, DRACYCLIC ACID, benzene carboxylic acid, 760 - Preservatives, ANTAZOLINE_met016, Benzoic acid (Standard), WLN: QVR, benzene-2-carboxylic acid, EUCATROPINE_met034, CYCLANDELATE_met022, BENZOIC ACID [MI], Benzoic acid, ACS reagent, bmse000300, CHEMBL541, Epitope ID:139965, BENZOIC ACID [FCC], BENZOIC ACID [JAN], SCHEMBL1378, BENZOIC ACID [FHFI], BENZOIC ACID [HSDB], SAMPL4, O1, TRIPELENNAMINE_met034, Benzoic acid (JP18/USP), BENZOIC ACID [VANDF], MLS002415717, 27 - Preservatives in Cream, BIDD:ER0597, BENZOIC ACID [WHO-DD], BENZOIC ACID [WHO-IP], Benzoic acid, AR, >=99%, Benzoic acid, LR, >=99%, NSC149, 31 - Preservatives in Mascara, BENZOICUM ACIDUM [HPUS], HY-N0216R, Benzoic acid (7CI,8CI,9CI), Benzoic acid, analytical standard, Benzoic acid, p.a., 99.5%, MSK2501, BENZOIC ACID [GREEN BOOK], BDBM197302, HMS2092F18, HMS2267D03, HMS3652B03, Pharmakon1600-01503001, HY-N0216, MBA96084, SAA21784, Tox21_202403, Tox21_300180, NSC758203, s4161, STK301730, Benzoic acid, ReagentPlus(R), 99%, AKOS000119619, 1ST2501, BS-3752, CCG-213088, DB03793, FB33492, NSC-758203, ACIDUM BENZOICUM [WHO-IP LATIN], Benzoic acid, >=99.5%, FCC, FG, USEPA/OPP Pesticide Code: 009101, Benzoic acid, ACS reagent, >=99.5%, NCGC00091886-01, NCGC00091886-02, NCGC00091886-03, NCGC00091886-05, NCGC00254112-01, NCGC00259952-01, TIAPROFENIC ACID IMPURITY D [EP], Benzoic acid, USP, 99.5-100.5%, BP-30148, MSK2501-1000, SMR001252220, SY009192, SY236257, Benzoic acid, tested according to Ph.Eur., SBI-0206720.P001, Benzoic acid, SAJ first grade, >=99.5%, DB-029471, B0062, B2635, CS-0008257, NS00008785, SW219833-1, Benzoic acid, natural, >=99.5%, FCC, FG, Benzoic acid, SAJ special grade, >=99.5%, Benzoic acid, Vetec(TM) reagent grade, 98%, EN300-18007, 1ST2501-1000, 2-BENZOYL-5-METHOXYBENZOQUINONE_met032, Benzoic acid, meets USP testing specifications, Benzoic acid, purified by sublimation, >=99%, C00180, C00539, D00038, D85168, MEFENAMIC ACID IMPURITY D [EP IMPURITY], AB00949635_05, AB00949635_06, A835250, Benzoic acid Solution in Acetonitrile, 1000?g/mL, Benzoic Acid Zone Refined (number of passes:20), Q191700, SR-05000001919, Benzoic acid Solution in Acetonitrile, 1000mug/mL, Benzoic acid, puriss. p.a., ACS reagent, 99.9%, SR-05000001919-1, 0BE368DC-6DE6-4927-AECF-E4BB2968A4A0, BRD-K53397409-001-11-5, BRD-K53397409-001-12-3, BRD-K53397409-001-13-1, GLYCOPYRRONIUM BROMIDE IMPURITY D [EP IMPURITY], Melting point standard 121-123C, analytical standard, METRONIDAZOLE BENZOATE IMPURITY C [EP IMPURITY], Z57127480, F2191-0092, HYDROUS BENZOYL PEROXIDE IMPURITY B [EP IMPURITY], Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard, Benzoic acid, Standard for quantitative NMR, TraceCERT(R), METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY I [EP], Benzoic acid, European Pharmacopoeia (EP) Reference Standard, Mettler-Toledo Calibration substance ME 18555, Benzoic acid, Benzoic acid, for calorimetrical determination (approx. 26460 J/g), Benzoic acid, United States Pharmacopeia (USP) Reference Standard, InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9, SS Benzoic Acid, 2000 mug/mL in dichloromethane, analytical standard, Benzoic acid, Pharmaceutical Secondary Standard, Certified Reference Material, Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric), 14322-82-8, 200-618-2, Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%, Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric), Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC), ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC=O)cccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Widespread in plants especies in essential oils and fruits, mostly in esterified formand is also present in butter, cooked meats, pork fat, white wine, black and green tea, mushroom and Bourbon vanilla. It is used in foodstuffs as antimicrobial and flavouring agent and as preservative. In practical food preservation, the Na salt of benzoic acid is the most widely used form (see <ht>MDQ71-S</ht>). The antimicrobial activity comprises a wide range of microorganisms, particularly yeasts and moulds. Undissociated benzoic acid is more effective than dissociated, thus the preservative action is more efficient in acidic foodstuffs. Typical usage levels are 500-2000 ppm. Benzoic acid is found in many foods, some of which are animal foods, common grape, lovage, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P38571, P23141, O00748, P14621, P07311, Q6NT32 |
| Uniprot Id | P38571, P22309, P23141, O00748, P14621, P07311, Q6IB77, Q6NT32 |
| Iupac Name | benzoic acid |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WPYMKLBDIGXBTP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Acid, benzoic, Acide benzoique, Aromatic carboxylate, Aromatic carboxylic acid, Benzenecarboxylate, Benzenecarboxylic acid, Benzeneformate, Benzeneformic acid, Benzenemethanoate, Benzenemethanoic acid, Benzenemethonic acid, Benzoesaeure, Carboxybenzene, Diacylate, Diacylic acid, Dracylate, E210, FEMA 2131, Oracylic acid, Phenylcarboxylate, Phenylcarboxylic acid, Phenylformate, Dracylic acid, e210, Phenylformic acid, Benzoate, Benzoic acid sodium salt, Sodium benzoate, Sodium benzoic acid, Kendall brand OF benzoic acid sodium salt, Benzoate, potassium, Potassium benzoate, Ucephan, benzoic acid, benzoic acid*, benzoic-acid, benzoicacid |
| Substituent Name | Benzoic acid, Benzyl alcohol, Benzoyl, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | Benzoic Acid |
| Kingdom | Organic compounds |
| Exact Mass | 122.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 122.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| Smiles | C1=CC=C(C=C1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acids |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
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