2-(chloromethyl)-6-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 33117
• Molecular Formular: C8H6ClFN2
• Molecular Mass: 184.5980432
• Monoisotopic Mass: 184.0203541
• SMILES: n1c([nH]c2c1cc(cc2)F)CCl
• Canonical SMILES: ClCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C8H6ClFN2/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2,(H,11,12)
• InChIKey: UNFCWWHNSUKYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-fluoro-1H-1,3-benzodiazole; 2-(chloromethyl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-fluoro-3H-1,3-benzodiazole; 2-(chloromethyl)-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-Chloromethyl-6-fluoro-1H-benzoimidazole; 2-(Chloromethyl)-5-fluoro-1H-benzimidazole

Database IDs

• CAS Number: 156144-42-2
• MDL Number: MFCD08234909; MFCD09701666
• PubChem SID: 160996424
• PubChem CID: 11435356

CALCULATED PROPERTIES

• Acid pKa: 11.544804
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9359816
• LogD (pH = 7.4): 2.0607162
• Log P: 2.0626144
• Molar Refractivity: 44.3788 cm^3
• Polarizability: 17.974297 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

Product Information

• Purity: 95+%; 98%