2-(1-chloroethyl)-1H-1,3-benzodiazole

• ChemBase ID: 18295
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: n1c([nH]c2c1cccc2)C(Cl)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)Cl
• InChI: InChI=1S/C9H9ClN2/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,11,12)
• InChIKey: FJBWNZYXAJCPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-chloroethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-Chloro-ethyl)-1H-benzoimidazole; 2-(1-chloroethyl)-1H-benzo[d]imidazole

Database IDs

• CAS Number: 19275-82-2
• MDL Number: MFCD00629007
• PubChem SID: 160981602
• PubChem CID: 4347286

CALCULATED PROPERTIES

• Acid pKa: 11.396298
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.380286
• LogD (pH = 7.4): 2.4870744
• Log P: 2.4886768
• Molar Refractivity: 48.6563 cm^3
• Polarizability: 20.14522 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false