2-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid

• ChemBase ID: 119144
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: C(=O)(c1c(/C=C/C(=O)O)cccc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccccc1C(=O)O
• InChI: InChI=1S/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5+
• InChIKey: SCWPNMHQRGNQHH-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid; 2-(2-carboxyeth-1-en-1-yl)benzoic acid
• IUPAC Traditional name: 2-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid; 2-(2-carboxyeth-1-en-1-yl)benzoic acid
• Synonyms: (E)-2-(2-carboxyvinyl)benzoic acid; 2-Carboxycinnamic acid; 2-Carboxycinnamic acid, predominantly trans; 2-羧基肉桂酸; 2-羧基肉桂酸, 反式构型为主

Database IDs

• CAS Number: 612-40-8
• EC Number: 210-308-9
• MDL Number: MFCD00004380
• Beilstein Number: 1870294
• PubChem SID: 162107334
• PubChem CID: 904938

CALCULATED PROPERTIES

• Acid pKa: 3.4099264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3410301
• LogD (pH = 7.4): -4.454614
• Log P: 1.7936692
• Molar Refractivity: 50.3161 cm^3
• Polarizability: 18.570694 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-205°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: HO2CC6H4CH=CHCO2H