4-(hydrazinylmethyl)benzonitrile hydrochloride

• ChemBase ID: 240814
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: N#Cc1ccc(cc1)CNN.Cl
• Canonical SMILES: NNCc1ccc(cc1)C#N.Cl
• InChI: InChI=1S/C8H9N3.ClH/c9-5-7-1-3-8(4-2-7)6-11-10;/h1-4,11H,6,10H2;1H
• InChIKey: NHRMRUCNEZHQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydrazinylmethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(hydrazinylmethyl)benzonitrile hydrochloride
• Synonyms: 4-(hydrazinylmethyl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD09696855
• PubChem SID: 164296724
• PubChem CID: 22728090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5846569
• LogD (pH = 7.4): 0.7675446
• Log P: 0.770455
• Molar Refractivity: 55.2299 cm^3
• Polarizability: 16.85452 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.137

Product Information

• Purity: 95%