2-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 53958
• Molecular Formular: C10H8ClF3N2
• Molecular Mass: 248.6321296
• Monoisotopic Mass: 248.03281061
• SMILES: c1(nc2c(n1C)ccc(c2)C(F)(F)F)CCl
• Canonical SMILES: ClCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H8ClF3N2/c1-16-8-3-2-6(10(12,13)14)4-7(8)15-9(16)5-11/h2-4H,5H2,1H3
• InChIKey: XWOBZZFDBNGPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 2-Chloromethyl-1-methyl-5-trifluoromethyl-1H-benzoimidazole

Database IDs

• MDL Number: MFCD09028434
• PubChem SID: 162058721
• PubChem CID: 56832316

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9616413
• LogD (pH = 7.4): 3.0206263
• Log P: 3.0214372
• Molar Refractivity: 55.0328 cm^3
• Polarizability: 21.190096 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%