3-chloro-4-hydrazinylbenzonitrile

• ChemBase ID: 85966
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: N#Cc1cc(c(cc1)NN)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)NN
• InChI: InChI=1S/C7H6ClN3/c8-6-3-5(4-9)1-2-7(6)11-10/h1-3,11H,10H2
• InChIKey: SJFYEHDTFWHIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydrazinylbenzonitrile
• IUPAC Traditional name: 3-chloro-4-hydrazinylbenzonitrile
• Synonyms: 3-Chloro-4-hydrazinobenzonitrile

Database IDs

• CAS Number: 254880-25-6
• MDL Number: MFCD01571093
• PubChem SID: 162073082
• PubChem CID: 2796964

CALCULATED PROPERTIES

• Acid pKa: 17.30376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7129154
• LogD (pH = 7.4): 1.8233843
• Log P: 1.8250293
• Molar Refractivity: 46.2911 cm^3
• Polarizability: 16.609213 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126°C

Safety Information

• Storage Warning: Harmful