2-ethenylbenzoic acid

• ChemBase ID: 296718
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C=Cc1ccccc1C(=O)O
• Canonical SMILES: C=Cc1ccccc1C(=O)O
• InChI: InChI=1S/C9H8O2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6H,1H2,(H,10,11)
• InChIKey: XUDBVJCTLZTSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenylbenzoic acid
• IUPAC Traditional name: 2-ethenylbenzoic acid
• Synonyms: 2-Vinylbenzoic acid; 2-乙烯基苯甲酸

Database IDs

• CAS Number: 27326-43-8
• MDL Number: MFCD02066273
• PubChem SID: 180682249
• PubChem CID: 3015504

CALCULATED PROPERTIES

• Acid pKa: 3.8066287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6717372
• LogD (pH = 7.4): -0.8917951
• Log P: 2.3675308
• Molar Refractivity: 43.0005 cm^3
• Polarizability: 16.16402 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%