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

• ChemBase ID: 296029
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: Cc1cc(ccc1NC(=O)/C=C\C(=O)O)Br
• Canonical SMILES: O=C(Nc1ccc(cc1C)Br)/C=C\C(=O)O
• InChI: InChI=1S/C11H10BrNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4-
• InChIKey: VPTIHMBAMCSGKL-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(4-bromo-2-methylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(4-bromo-2-methylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-Bromo-2-methylanilino)-4-oxobut-2-enoic acid; N-(4-Bromo-2-methylphenyl)maleamic acid; N-(4-溴-2-甲苯基)马来酸

Database IDs

• CAS Number: 175205-16-0
• MDL Number: MFCD00027403
• PubChem SID: 180681560
• PubChem CID: 7568232

CALCULATED PROPERTIES

• Acid pKa: 2.5902586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14132297
• LogD (pH = 7.4): -0.83171487
• Log P: 2.6755617
• Molar Refractivity: 65.5483 cm^3
• Polarizability: 23.852133 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: 26-37-60
• 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%