3-bromo-4-methylbenzohydrazide

• ChemBase ID: 21647
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(c1cc(c(cc1)C)Br)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C8H9BrN2O/c1-5-2-3-6(4-7(5)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: SVZACRLLIPEQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05666730
• PubChem SID: 160984954
• PubChem CID: 1382876

CALCULATED PROPERTIES

• Acid pKa: 14.370649
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8086791
• LogD (pH = 7.4): 1.8095729
• Log P: 1.8095844
• Molar Refractivity: 52.2845 cm^3
• Polarizability: 19.214743 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false