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

• ChemBase ID: 17778
• Molecular Formular: C8H6Cl2N2
• Molecular Mass: 201.05264
• Monoisotopic Mass: 199.99080356
• SMILES: c12c(nc([nH]1)CCl)cc(cc2)Cl
• Canonical SMILES: ClCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C8H6Cl2N2/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2,(H,11,12)
• InChIKey: CJNALUZDTPETCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(chloromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(chloromethyl)-1H-1,3-benzodiazole
• Synonyms: 5-Chloro-2-chloromethyl-1H-benzoimidazole; 5-Chloro-2-(chloromethyl)-1H-benzimidazole

Database IDs

• CAS Number: 20443-38-3
• MDL Number: MFCD00060503
• PubChem SID: 160981085
• PubChem CID: 271286

CALCULATED PROPERTIES

• Acid pKa: 11.366941
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.444101
• LogD (pH = 7.4): 2.5228052
• Log P: 2.5239573
• Molar Refractivity: 48.9672 cm^3
• Polarizability: 20.173344 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.918

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%