3,5-dimethylbenzohydrazide

• ChemBase ID: 25792
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(C(=O)NN)cc(cc(c1)C)C
• Canonical SMILES: NNC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C9H12N2O/c1-6-3-7(2)5-8(4-6)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: JAXXNYJSWNHITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylbenzohydrazide
• IUPAC Traditional name: 3,5-dimethylbenzohydrazide
• Synonyms: 3,5-Dimethylbenzohydrazide

Database IDs

• CAS Number: 27389-49-7
• MDL Number: MFCD01993717
• PubChem SID: 160989099
• PubChem CID: 3858346

CALCULATED PROPERTIES

• Acid pKa: 14.601561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5533415
• LogD (pH = 7.4): 1.5542417
• Log P: 1.5542532
• Molar Refractivity: 49.7029 cm^3
• Polarizability: 18.111237 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