(2Z)-2-phenylbut-2-enedioic acid

• ChemBase ID: 302459
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c1ccc(cc1)/C(=C/C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C(=C\C(=O)O)/c1ccccc1
• InChI: InChI=1S/C10H8O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/b8-6-
• InChIKey: CQNPSIAJXGEDQS-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-phenylbut-2-enedioic acid
• IUPAC Traditional name: (2Z)-2-phenylbut-2-enedioic acid
• Synonyms: Phenylmaleic acid; 苯基马来酸

Database IDs

• CAS Number: 16110-98-8
• EC Number: 000-000-0
• MDL Number: MFCD01075740
• Beilstein Number: 2259952

CALCULATED PROPERTIES

• Acid pKa: 2.4239519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5557078
• LogD (pH = 7.4): -3.649711
• Log P: 1.6271734
• Molar Refractivity: 49.0591 cm^3
• Polarizability: 18.589117 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%