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

• ChemBase ID: 286978
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: FC(c1nc2ccc(OC)cc2[nH]1)(F)F
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c1-15-5-2-3-6-7(4-5)14-8(13-6)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: GPYQJBAVCKSQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-(trifluoromethyl)-3H-1,3-benzodiazole
• Synonyms: 6-Methoxy-2-(trifluoromethyl)-1H-benzo[d]imidazole; 6-methoxy-2-(trifluoromethyl)benzimidazole

Database IDs

• CAS Number: 3671-65-6
• MDL Number: MFCD09264131
• PubChem SID: 180672509
• PubChem CID: 520812

CALCULATED PROPERTIES

• Acid pKa: 9.186867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3550584
• LogD (pH = 7.4): 2.351031
• Log P: 2.3572261
• Molar Refractivity: 46.8826 cm^3
• Polarizability: 18.289845 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%