2-bromo-3-methylbenzohydrazide

• ChemBase ID: 52285
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(c1c(c(ccc1)C)Br)NN
• Canonical SMILES: Cc1cccc(c1Br)C(=O)NN
• InChI: InChI=1S/C8H9BrN2O/c1-5-3-2-4-6(7(5)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: GERWYUGLUCYCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylbenzohydrazide
• IUPAC Traditional name: 2-bromo-3-methylbenzohydrazide
• Synonyms: 2-Bromo-3-methylbenzhydrazide

Database IDs

• MDL Number: MFCD03425673
• PubChem SID: 162057048
• PubChem CID: 4298391

CALCULATED PROPERTIES

• Acid pKa: 13.097309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8087937
• LogD (pH = 7.4): 1.8095737
• Log P: 1.8095844
• Molar Refractivity: 52.2845 cm^3
• Polarizability: 19.217518 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false