2-chloro-4-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 40582
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c(cc(n2nccc2)cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)n1cccn1
• InChI: InChI=1S/C10H7ClN2O2/c11-9-6-7(13-5-1-4-12-13)2-3-8(9)10(14)15/h1-6H,(H,14,15)
• InChIKey: JBLRHBKKTPDCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(pyrazol-1-yl)benzoic acid
• Synonyms: 2-Chloro-4-(1H-pyrazol-1-yl)benzenecarboxylic acid

Database IDs

• CAS Number: 313674-12-3
• MDL Number: MFCD03425733
• PubChem SID: 162045345
• PubChem CID: 2763556

CALCULATED PROPERTIES

• Acid pKa: 3.6171963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43744332
• LogD (pH = 7.4): -1.0179052
• Log P: 2.3206918
• Molar Refractivity: 56.4807 cm^3
• Polarizability: 21.654339 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 213 °C; 210-213°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%