2-methyl-5-(trifluoromethoxy)-1H-1,3-benzodiazole

• ChemBase ID: 810751
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: c12[nH]c(nc1cc(cc2)OC(F)(F)F)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c1-5-13-7-3-2-6(4-8(7)14-5)15-9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: BSROJRWZJKELNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethoxy)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-(trifluoromethoxy)-1H-1,3-benzodiazole
• Synonyms: 2-METHYL-5-(TRIFLUOROMETHOXY)BENZOIMIDAZOLE

Database IDs

• CAS Number: 114164-97-5

CALCULATED PROPERTIES

• Acid pKa: 12.823038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9460685
• LogD (pH = 7.4): 2.7699635
• Log P: 2.8136804
• Molar Refractivity: 42.4795 cm^3
• Polarizability: 18.227142 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%