3-[(Z)-2-(3-carboxyphenyl)ethenyl]benzoic acid

• ChemBase ID: 301958
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1cc(cc(c1)C(=O)O)/C=C\c1cccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)/C=C\c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H12O4/c17-15(18)13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b8-7-
• InChIKey: ATCSGDJWJHCRLV-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(Z)-2-(3-carboxyphenyl)ethenyl]benzoic acid
• IUPAC Traditional name: 3-[(Z)-2-(3-carboxyphenyl)ethenyl]benzoic acid
• Synonyms: 4,4'-cis-Stilbenedicarboxylic acid; 顺式-二苯乙烯-4,4'-二羧酸

Database IDs

• CAS Number: 133005-88-6
• EC Number: 000-000-0
• MDL Number: MFCD00013994
• Beilstein Number: 1978660

CALCULATED PROPERTIES

• Acid pKa: 3.7129765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6361752
• LogD (pH = 7.4): -2.673709
• Log P: 3.6282527
• Molar Refractivity: 76.0252 cm^3
• Polarizability: 28.157084 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%