Vinyl benzoate
PubChem CID: 13037
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| Compound Synonyms | Vinyl benzoate, 769-78-8, ethenyl benzoate, Benzoic acid, ethenyl ester, Benzoic acid vinyl ester, BENZOIC ACID, VINYL ESTER, Vinylester kyseliny benzoove, F1E7C1GGKU, NSC 2296, EINECS 212-214-3, Vinylester kyseliny benzoove [Czech], BRN 2041125, CHEBI:84279, AI3-24554, NSC-2296, MFCD00048141, DTXSID50227700, 4-09-00-00295 (Beilstein Handbook Reference), UNII-F1E7C1GGKU, Benzoic acid, ethenyl ester (9CI), Benzoic Acid Ethenyl ester, WLN: 1U1OVR, SCHEMBL14903, CHEMBL2260720, KOZCZZVUFDCZGG-UHFFFAOYSA-, DTXCID60150191, NSC2296, STL280432, AKOS015889572, Vinyl Benzoate (stabilized with MEHQ), LS-13593, SY049128, DB-056162, B1032, NS00010803, F71333, Q27157643, InChI=1/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2, Vinyl benzoate, >=99%, contains <=20 ppm Hydroquinone and/or <=50 ppm MEHQ as stabilizer, 212-214-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | C=COC=O)cccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethenyl benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KOZCZZVUFDCZGG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vinyl benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC=C |
| Compound Name | Vinyl benzoate |
| Exact Mass | 148.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 148.16 |
| Gi Absorption | True |
| 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/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2 |
| Smiles | C=COC(=O)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Major (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700344