4-[2-(4-carboxyphenyl)ethenyl]benzoic acid

• ChemBase ID: 295222
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1cc(ccc1/C=C/c1ccc(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)
• InChIKey: SBBQDUFLZGOASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid
• IUPAC Traditional name: 4-[2-(4-carboxyphenyl)ethenyl]benzoic acid
• Synonyms: 4,4'-Stilbenedicarboxylic acid; 4,4'-二苯乙烯二甲酸

Database IDs

• CAS Number: 100-31-2
• EC Number: 202-838-4
• MDL Number: MFCD00013994
• PubChem SID: 180680753
• PubChem CID: 5374688

CALCULATED PROPERTIES

• Acid pKa: 3.821613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84396154
• LogD (pH = 7.4): -2.540874
• Log P: 3.6282527
• Molar Refractivity: 76.0252 cm^3
• Polarizability: 28.157557 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: 96%