1-(3-chloro-4-fluorophenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278275
• Molecular Formular: C11H8ClFN2O3
• Molecular Mass: 270.6442232
• Monoisotopic Mass: 270.02074803
• SMILES: c1(nn(cc1)COc1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C11H8ClFN2O3/c12-8-5-7(1-2-9(8)13)18-6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)
• InChIKey: JXBKDZQBVWHPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenoxymethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenoxymethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3-chloro-4-fluorophenoxymethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967901
• PubChem SID: 164334185
• PubChem CID: 7017307

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63794893
• LogD (pH = 7.4): -0.505501
• Log P: 2.9454362
• Molar Refractivity: 72.2285 cm^3
• Polarizability: 23.380205 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%