Ethynylbenzene
PubChem CID: 10821
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| Compound Synonyms | Ethynylbenzene, PHENYLACETYLENE, 536-74-3, Phenylethyne, Benzene, ethynyl-, ethynyl-benzene, 1-Phenylethyne, Phenylacetylide, phenyl acetylene, Ethyne, phenyl-, Acetylene, phenyl-, 126716-66-3, Phenylacethylene, 1-ethynylbenzene, ethynyl benzene, phenyl-acetylene, NSC 4957, EINECS 208-645-1, 239WSR2IBO, AI3-24180, NSC-4957, ETHYNYLBENZENE [MI], ETHYNYL-D-BENZENE, DTXSID1060211, ETHYNYL-BENZENE (PHENYLACETYLENE), C8H6, UNII-239WSR2IBO, ethynylbenzen, phenylacetylen, Ethinylbenzene, 1Phenylethyne, Ethyne, phenyl, benzene, ethynyl, 1-phenylacetylene, Acetylene, phenyl, 1-ethynyl-benzene, MFCD00008570, Phenylacetylene, 98%, Ph-C=CH, Phenylacetylene, ~98%, WLN: 1UU1R, CHEMBL234833, DTXCID1041477, NSC4957, CHEBI:167069, AKOS000269051, AS-12473, Phenylacetylene, purum, >=97.0% (GC), E0196, NS00020424, EN300-19670, D90456, A829727, Q417321, F0001-1393, Ethynyl Phenyl Ether, Phenoxyacetylene, Phenyl Ethynyl Ether, , 120851-94-7, 208-645-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C#Ccccccc6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethynylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H6 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UEXCJVNBTNXOEH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | phenylethyne |
| Esol Class | Soluble |
| Functional Groups | C#Cc |
| Compound Name | Ethynylbenzene |
| Exact Mass | 102.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.047 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 102.13 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H |
| Smiles | C#CC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792