(2Z)-3-[(4-bromophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 296031
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: c1cc(ccc1NC(=O)/C=C\C(=O)O)Br
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)/C=C\C(=O)O
• InChI: InChI=1S/C10H8BrNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5-
• InChIKey: DSNFUZCLEZJCRN-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(4-bromophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(4-bromophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-Bromoanilino)-4-oxobut-2-enoic acid; N-(4-Bromophenyl)maleamic acid; N-(4-溴苯基)马来酸

Database IDs

• CAS Number: 36847-86-6
• MDL Number: MFCD00134952
• PubChem SID: 180681562
• PubChem CID: 1551067

CALCULATED PROPERTIES

• Acid pKa: 2.4358647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7744818
• LogD (pH = 7.4): -1.3516568
• Log P: 2.1621401
• Molar Refractivity: 60.5071 cm^3
• Polarizability: 22.115786 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%