4-(2-carboxyeth-1-en-1-yl)benzoic acid

• ChemBase ID: 1886
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c1(ccc(cc1)C(=O)O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
• InChIKey: HAEJSGLKJYIYTB-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-carboxyeth-1-en-1-yl)benzoic acid; 4-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid
• IUPAC Traditional name: 4-(2-carboxyeth-1-en-1-yl)benzoic acid; @4-carboxycinnamic acid; 4-carboxycinnamic acid
• Synonyms: 4-(2-carboxyvinyl)benzoic acid; 4-Carboxycinnamic Acid; 4-Carboxycinnamic acid, predominantly trans; 4-羧基肉桂酸, 反式为主要构型

Database IDs

• CAS Number: 19675-63-9
• EC Number: 243-220-4
• MDL Number: MFCD00016543
• Beilstein Number: 2614866
• PubChem SID: 46505500; 160965341
• PubChem CID: 697959

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5152228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4414933
• LogD (pH = 7.4): -4.607595
• Log P: 1.7936692
• Molar Refractivity: 50.3161 cm^3
• Polarizability: 18.569054 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.77
• LOG S: -2.93
• Solubility (Water): 2.24e-01 g/l

PROPERTIES

Physical Property

• Melting Point: >300°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: P280G-P305+P351+P338

Product Information

• Purity: 98%

DETAILS

DrugBank - DB02126

Drug information: experimental