3-ethenylbenzoic acid

• ChemBase ID: 146195
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C=Cc1cccc(c1)C(=O)O
• Canonical SMILES: C=Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H8O2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2,(H,10,11)
• InChIKey: VWXZFDWVWMQRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenylbenzoic acid
• IUPAC Traditional name: 3-ethenylbenzoic acid
• Synonyms: 3-Vinylbenzoic acid; 3-乙烯基苯甲酸

Database IDs

• CAS Number: 28447-20-3
• MDL Number: MFCD00157038
• PubChem SID: 24874295; 162240394
• PubChem CID: 4438231

CALCULATED PROPERTIES

• Acid pKa: 4.0170374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8743994
• LogD (pH = 7.4): -0.7816854
• Log P: 2.3675308
• Molar Refractivity: 43.0005 cm^3
• Polarizability: 16.162075 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °C(lit.); 95°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: H2C=CHC6H4CO2H

DETAILS

Sigma Aldrich - 523089

Packaging
5 g in glass bottle