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

• ChemBase ID: 99723
• Molecular Formular: C8H5ClF2N2
• Molecular Mass: 202.5885064
• Monoisotopic Mass: 202.01093229
• SMILES: [nH]1c2ccccc2nc1C(Cl)(F)F
• Canonical SMILES: FC(c1nc2c([nH]1)cccc2)(Cl)F
• InChI: InChI=1S/C8H5ClF2N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
• InChIKey: MZHAPNWLKUEQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chlorodifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chlorodifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Chlorodifluoromethyl)-1H-benzimidazole

Database IDs

• CAS Number: 14468-38-3
• PubChem SID: 162085977
• PubChem CID: 3869451

CALCULATED PROPERTIES

• Acid pKa: 9.699299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7185848
• LogD (pH = 7.4): 2.7196388
• Log P: 2.721584
• Molar Refractivity: 45.2542 cm^3
• Polarizability: 17.820726 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%