2-(difluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 269124
• Molecular Formular: C9H6F2N2O2
• Molecular Mass: 212.1529464
• Monoisotopic Mass: 212.03973388
• SMILES: n1c([nH]c2c1cc(C(=O)O)cc2)C(F)F
• Canonical SMILES: FC(c1[nH]c2c(n1)cc(cc2)C(=O)O)F
• InChI: InChI=1S/C9H6F2N2O2/c10-7(11)8-12-5-2-1-4(9(14)15)3-6(5)13-8/h1-3,7H,(H,12,13)(H,14,15)
• InChIKey: KMNBJTKSHJADAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(difluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(difluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11645380
• PubChem SID: 164325034
• PubChem CID: 43349230

CALCULATED PROPERTIES

• Acid pKa: 3.8524034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25221106
• LogD (pH = 7.4): -1.8095177
• Log P: 1.2245349
• Molar Refractivity: 46.8042 cm^3
• Polarizability: 18.363306 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%