2-(5-chloro-1-methyl-1H-imidazol-2-yl)-2,2-difluoroacetic acid hydrochloride

• ChemBase ID: 244426
• Molecular Formular: C6H6Cl2F2N2O2
• Molecular Mass: 247.0268464
• Monoisotopic Mass: 245.97743924
• SMILES: c1(C(C(=O)O)(F)F)n(c(cn1)Cl)C.Cl
• Canonical SMILES: OC(=O)C(c1ncc(n1C)Cl)(F)F.Cl
• InChI: InChI=1S/C6H5ClF2N2O2.ClH/c1-11-3(7)2-10-4(11)6(8,9)5(12)13;/h2H,1H3,(H,12,13);1H
• InChIKey: XPHXFQODIAVFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-methyl-1H-imidazol-2-yl)-2,2-difluoroacetic acid hydrochloride
• IUPAC Traditional name: (5-chloro-1-methylimidazol-2-yl)difluoroacetic acid hydrochloride
• Synonyms: 2-(5-chloro-1-methyl-1H-imidazol-2-yl)-2,2-difluoroacetic acid hydrochloride

Database IDs

• MDL Number: MFCD22628526
• PubChem SID: 164300336
• PubChem CID: 71757498

CALCULATED PROPERTIES

• Acid pKa: 1.7691042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.739599
• LogD (pH = 7.4): -2.3320322
• Log P: -0.02218006
• Molar Refractivity: 39.619 cm^3
• Polarizability: 15.007439 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.703

Product Information

• Purity: 95%