3-chloro-4-methylbenzohydrazide

• ChemBase ID: 52331
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(c1cc(c(cc1)C)Cl)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H9ClN2O/c1-5-2-3-6(4-7(5)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: OHBMRZPOTYXXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylbenzohydrazide
• IUPAC Traditional name: 3-chloro-4-methylbenzohydrazide
• Synonyms: 3-Chloro-4-methylbenzhydrazide

Database IDs

• CAS Number: 72198-84-6
• MDL Number: MFCD03215573
• PubChem SID: 162057094
• PubChem CID: 3442599

CALCULATED PROPERTIES

• Acid pKa: 14.2852955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6439793
• LogD (pH = 7.4): 1.6448652
• Log P: 1.6448765
• Molar Refractivity: 49.4665 cm^3
• Polarizability: 18.24373 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