(2E)-3-[(4-bromo-2-chlorophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85420
• Molecular Formular: C10H7BrClNO3
• Molecular Mass: 304.52448
• Monoisotopic Mass: 302.92978277
• SMILES: N(c1ccc(cc1Cl)Br)C(=O)/C=C/C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Br)/C=C/C(=O)O
• InChI: InChI=1S/C10H7BrClNO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)
• InChIKey: ARCZKZYKNUNGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(4-bromo-2-chlorophenyl)carbamoyl]prop-2-enoic acid; 3-[(4-bromo-2-chlorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(4-bromo-2-chlorophenyl)carbamoyl]prop-2-enoic acid; 3-[(4-bromo-2-chlorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 175205-15-9
• MDL Number: MFCD00082849
• PubChem SID: 162072536
• PubChem CID: 5922055

CALCULATED PROPERTIES

• Acid pKa: 2.5707977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.066276655
• LogD (pH = 7.4): -0.74204016
• Log P: 2.7661848
• Molar Refractivity: 65.3119 cm^3
• Polarizability: 24.1128 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%