5-[(E)-2-[(2-bromophenyl)methylidene]hydrazin-1-yl]-2-chlorobenzoic acid

• ChemBase ID: 259776
• Molecular Formular: C14H10BrClN2O2
• Molecular Mass: 353.5984
• Monoisotopic Mass: 351.96141725
• SMILES: c1(C(=O)O)c(ccc(c1)N/N=C/c1c(Br)cccc1)Cl
• Canonical SMILES: Brc1ccccc1/C=N/Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H10BrClN2O2/c15-12-4-2-1-3-9(12)8-17-18-10-5-6-13(16)11(7-10)14(19)20/h1-8,18H,(H,19,20)/b17-8+
• InChIKey: MWDPDWXZPIBRTI-CAOOACKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-[(2-bromophenyl)methylidene]hydrazin-1-yl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[(E)-2-[(2-bromophenyl)methylidene]hydrazin-1-yl]-2-chlorobenzoic acid
• Synonyms: 5-[(2E)-2-[(2-bromophenyl)methylidene]hydrazin-1-yl]-2-chlorobenzoic acid

Database IDs

• MDL Number: MFCD02722692
• PubChem SID: 164315686
• PubChem CID: 9608337

CALCULATED PROPERTIES

• Acid pKa: 3.2099333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0206487
• LogD (pH = 7.4): 1.5243155
• Log P: 4.1501145
• Molar Refractivity: 84.0635 cm^3
• Polarizability: 30.697014 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.874

Product Information

• Purity: 95%