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

• ChemBase ID: 53966
• Molecular Formular: C9H6ClF3N2
• Molecular Mass: 234.6055496
• Monoisotopic Mass: 234.01716054
• SMILES: c1(nc2c([nH]1)cc(cc2)C(F)(F)F)CCl
• Canonical SMILES: ClCc1nc2c([nH]1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2/c10-4-8-14-6-2-1-5(9(11,12)13)3-7(6)15-8/h1-3H,4H2,(H,14,15)
• InChIKey: BETJTXDRGZCHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole; 2-(chloromethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(trifluoromethyl)-3H-1,3-benzodiazole; 2-(chloromethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 2-Chloromethyl-6-trifluoromethyl-1H-benzoimidazole; 2-(CHLOROMETHYL)-5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE

Database IDs

• CAS Number: 107430-29-5
• MDL Number: MFCD08234908
• PubChem SID: 162058729
• PubChem CID: 14096340

CALCULATED PROPERTIES

• Acid pKa: 11.381701
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7168746
• LogD (pH = 7.4): 2.7965946
• Log P: 2.797761
• Molar Refractivity: 50.1361 cm^3
• Polarizability: 19.457394 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%