4-ethenylbenzoic acid

• ChemBase ID: 8804
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1c(ccc(c1)C(=O)O)C=C
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
• InChIKey: IRQWEODKXLDORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenylbenzoic acid
• IUPAC Traditional name: benzoic acid, 4-ethenyl-
• Synonyms: 4-Ethenylbenzoic acid; 4-Carboxystyrene; 4-Vinylbenzoic acid; Styrene-4-carboxylic acid; 4-Vinylbenzoic acid; NSC 176003; p-Carboxystyrene; 对乙烯基苯甲酸; 4-乙烯基苯甲酸

Database IDs

• CAS Number: 1075-49-6
• EC Number: 214-053-4
• MDL Number: MFCD00002569
• Beilstein Number: 2041130
• PubChem SID: 160972111; 24855403
• PubChem CID: 14098

CALCULATED PROPERTIES

• Acid pKa: 4.1431947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9949443
• LogD (pH = 7.4): -0.70376045
• Log P: 2.3675308
• Molar Refractivity: 43.0005 cm^3
• Polarizability: 16.162294 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 141-142°C; 142-144 °C(lit.); 142-144°C; 143-144°C; ca 142°C
• Density: 1.30

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT, KEEP COLD; Store in a Cool Dry Area.
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H2C=CHC6H4CO2H

DETAILS

Apollo Scientific Ltd - OR7329

Stabilised with 0.1% tert-butylcatechol

Sigma Aldrich - 254738

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - V371000

A metabolite of 1,4-diethenylbenzene.

REFERENCES

• Linhart, I., et al.: Xenobiotica, 19, 645 (1989)