2-(chloromethyl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 802189
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: c12[nH]c(nc1cc(cc2)C#N)CCl
• Canonical SMILES: ClCc1[nH]c2c(n1)cc(cc2)C#N
• InChI: InChI=1S/C9H6ClN3/c10-4-9-12-7-2-1-6(5-11)3-8(7)13-9/h1-3H,4H2,(H,12,13)
• InChIKey: XAMQWUSDVFFTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(CHLOROMETHYL)-1H-BENZIMIDAZOLE-5-CARBONITRILE

Database IDs

• CAS Number: 150613-50-6

CALCULATED PROPERTIES

• Acid pKa: 11.144233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7368466
• LogD (pH = 7.4): 1.7754226
• Log P: 1.7760087
• Molar Refractivity: 49.884 cm^3
• Polarizability: 20.129904 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%