4-bromo-3-methylbenzohydrazide

• ChemBase ID: 52288
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(c1cc(c(cc1)Br)C)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H9BrN2O/c1-5-4-6(8(12)11-10)2-3-7(5)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: BFJALHSTCHFUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylbenzohydrazide
• IUPAC Traditional name: 4-bromo-3-methylbenzohydrazide
• Synonyms: 4-Bromo-3-methylbenzhydrazide

Database IDs

• CAS Number: 148672-43-9
• MDL Number: MFCD00672945
• PubChem SID: 162057051
• PubChem CID: 3905887

CALCULATED PROPERTIES

• Acid pKa: 14.320346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8086947
• LogD (pH = 7.4): 1.8095732
• Log P: 1.8095844
• Molar Refractivity: 52.2845 cm^3
• Polarizability: 19.214603 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false