3-cyanobenzohydrazide

• ChemBase ID: 34611
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1cc(cc(c1)C(=O)NN)C#N
• Canonical SMILES: NNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C8H7N3O/c9-5-6-2-1-3-7(4-6)8(12)11-10/h1-4H,10H2,(H,11,12)
• InChIKey: KYKPMNVLZRQRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanobenzohydrazide
• IUPAC Traditional name: 3-cyanobenzohydrazide
• Synonyms: 3-Cyanobenzohydrazide

Database IDs

• CAS Number: 19731-01-2
• MDL Number: MFCD09802347
• PubChem SID: 160997918
• PubChem CID: 21942658

CALCULATED PROPERTIES

• Acid pKa: 13.883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38267344
• LogD (pH = 7.4): 0.383496
• Log P: 0.3835066
• Molar Refractivity: 45.3421 cm^3
• Polarizability: 16.425203 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.036

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%