4-bromo-3-chlorobenzohydrazide

• ChemBase ID: 52051
• Molecular Formular: C7H6BrClN2O
• Molecular Mass: 249.49234
• Monoisotopic Mass: 247.9352025
• SMILES: C(=O)(c1ccc(c(c1)Cl)Br)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C7H6BrClN2O/c8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,10H2,(H,11,12)
• InChIKey: AVMUCZNGCWTULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chlorobenzohydrazide
• IUPAC Traditional name: 4-bromo-3-chlorobenzohydrazide
• Synonyms: 4-Bromo-3-chlorobenzhydrazide

Database IDs

• CAS Number: 148993-19-5
• MDL Number: MFCD00270096
• PubChem SID: 162056814
• PubChem CID: 2735543

CALCULATED PROPERTIES

• Acid pKa: 13.817172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8993722
• LogD (pH = 7.4): 1.900197
• Log P: 1.9002078
• Molar Refractivity: 52.0481 cm^3
• Polarizability: 19.47877 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false