4-bromo-2-chlorobenzohydrazide

• ChemBase ID: 52050
• Molecular Formular: C7H6BrClN2O
• Molecular Mass: 249.49234
• Monoisotopic Mass: 247.9352025
• SMILES: C(=O)(c1c(cc(cc1)Br)Cl)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H6BrClN2O/c8-4-1-2-5(6(9)3-4)7(12)11-10/h1-3H,10H2,(H,11,12)
• InChIKey: ITRFHDNPGFOLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chlorobenzohydrazide
• IUPAC Traditional name: 4-bromo-2-chlorobenzohydrazide
• Synonyms: 4-Bromo-2-chlorobenzhydrazide; 4-bromo-2-chlorobenzohydrazide

Database IDs

• CAS Number: 206559-39-9
• MDL Number: MFCD00270095
• PubChem SID: 162056813
• PubChem CID: 2735542

CALCULATED PROPERTIES

• Acid pKa: 12.863118
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8994577
• LogD (pH = 7.4): 1.9001969
• Log P: 1.9002078
• Molar Refractivity: 52.0481 cm^3
• Polarizability: 19.47984 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C; 173-175°C
• Hydrophobicity(logP): 1.158

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%