2-chloro-5-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 31144
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(cc(n2nccc2)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C10H7ClN2O2/c11-9-3-2-7(6-8(9)10(14)15)13-5-1-4-12-13/h1-6H,(H,14,15)
• InChIKey: IJWPYVIFFDSOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(pyrazol-1-yl)benzoic acid
• Synonyms: 2-Chloro-5-pyrazol-1-yl-benzoic acid; 2-chloro-5-(1H-pyrazol-1-yl)benzoic acid

Database IDs

• CAS Number: 957509-90-9
• MDL Number: MFCD07396192
• PubChem SID: 160994451
• PubChem CID: 5311912

CALCULATED PROPERTIES

• Acid pKa: 2.9395046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21731447
• LogD (pH = 7.4): -1.1630017
• Log P: 2.118973
• Molar Refractivity: 56.4807 cm^3
• Polarizability: 21.643337 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false