4-cyanobenzohydrazide

• ChemBase ID: 34612
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1c(ccc(c1)C(=O)NN)C#N
• Canonical SMILES: NNC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C8H7N3O/c9-5-6-1-3-7(4-2-6)8(12)11-10/h1-4H,10H2,(H,11,12)
• InChIKey: PJWRZYGGTHXGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanobenzohydrazide
• IUPAC Traditional name: 4-cyanobenzohydrazide
• Synonyms: 4-Cyanobenzohydrazide

Database IDs

• CAS Number: 43038-36-4
• MDL Number: MFCD03014503
• PubChem SID: 160997919
• PubChem CID: 456732

CALCULATED PROPERTIES

• Acid pKa: 13.980545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38266036
• LogD (pH = 7.4): 0.38349584
• Log P: 0.3835066
• Molar Refractivity: 45.3421 cm^3
• Polarizability: 16.425365 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.036

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%