1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 16782
• Molecular Formular: C5H4F2N2O2
• Molecular Mass: 162.0942664
• Monoisotopic Mass: 162.02408382
• SMILES: n1c(ccn1C(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C5H4F2N2O2/c6-5(7)9-2-1-3(8-9)4(10)11/h1-2,5H,(H,10,11)
• InChIKey: IUAGBSGAPCSVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(difluoromethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid; 1-Difluoromethyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 925179-02-8
• MDL Number: MFCD03420211
• PubChem SID: 160980089
• PubChem CID: 3154178

CALCULATED PROPERTIES

• Acid pKa: 3.1641142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.939846
• LogD (pH = 7.4): -2.080284
• Log P: 1.3712974
• Molar Refractivity: 41.8545 cm^3
• Polarizability: 11.257331 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.557

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%