2-(difluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 19035
• Molecular Formular: C8H6F2N2
• Molecular Mass: 168.1434464
• Monoisotopic Mass: 168.04990464
• SMILES: c1(nc2c([nH]1)cccc2)C(F)F
• Canonical SMILES: FC(c1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)
• InChIKey: PURNIHSRWGYONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(difluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Difluoromethyl)-1H-benzimidazole; 2-Difluoromethyl-1H-benzoimidazole

Database IDs

• CAS Number: 705-09-9
• MDL Number: MFCD00463015
• PubChem SID: 160982342
• PubChem CID: 597703

CALCULATED PROPERTIES

• Acid pKa: 10.181994
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7887572
• LogD (pH = 7.4): 1.7965059
• Log P: 1.7972426
• Molar Refractivity: 39.548 cm^3
• Polarizability: 15.893523 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%