3-hydrazinylbenzonitrile

• ChemBase ID: 87698
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: N(c1cc(ccc1)C#N)N
• Canonical SMILES: NNc1cccc(c1)C#N
• InChI: InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2
• InChIKey: SBOSIWQIJOMACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinylbenzonitrile
• IUPAC Traditional name: 3-hydrazinylbenzonitrile
• Synonyms: 3-Cyanophenylhydrazine; 3-Hydrazinobenzonitrile; 3-Hydrazinylbenzonitrile

Database IDs

• CAS Number: 17672-26-3
• MDL Number: MFCD03030048
• PubChem SID: 162074738
• PubChem CID: 1488145

CALCULATED PROPERTIES

• Acid pKa: 19.90245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0546573
• LogD (pH = 7.4): 1.2184398
• Log P: 1.2209846
• Molar Refractivity: 41.4863 cm^3
• Polarizability: 14.719872 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.4

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%