3-bromo-2-methylbenzohydrazide

• ChemBase ID: 52287
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(c1c(c(ccc1)Br)C)NN
• Canonical SMILES: Cc1c(cccc1Br)C(=O)NN
• InChI: InChI=1S/C8H9BrN2O/c1-5-6(8(12)11-10)3-2-4-7(5)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: HAAKSCUEVFJSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108485-07-0
• MDL Number: MFCD03425675
• PubChem SID: 162057050
• PubChem CID: 3335019

CALCULATED PROPERTIES

• Acid pKa: 14.463558
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8086879
• LogD (pH = 7.4): 1.809573
• Log P: 1.8095844
• Molar Refractivity: 52.2845 cm^3
• Polarizability: 19.215624 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false