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

• ChemBase ID: 235463
• Molecular Formular: C8H5ClF2N2
• Molecular Mass: 202.5885064
• Monoisotopic Mass: 202.01093229
• SMILES: n1c([nH]c2c1c(Cl)ccc2)C(F)F
• Canonical SMILES: FC(c1nc2c([nH]1)cccc2Cl)F
• InChI: InChI=1S/C8H5ClF2N2/c9-4-2-1-3-5-6(4)13-8(12-5)7(10)11/h1-3,7H,(H,12,13)
• InChIKey: QLGGJNSAAQWRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(difluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-chloro-2-(difluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 4-chloro-2-(difluoromethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD20390926
• PubChem SID: 164291373
• PubChem CID: 60978642

CALCULATED PROPERTIES

• Acid pKa: 9.961083
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3999255
• LogD (pH = 7.4): 2.400225
• Log P: 2.4012873
• Molar Refractivity: 44.3528 cm^3
• Polarizability: 17.866001 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%