4-(1H-pyrazol-5-yl)benzoic acid

• ChemBase ID: 85900
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(c2ccc(cc2)C(=O)O)cc[nH]1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)(H,13,14)
• InChIKey: RFJWCCHRWJSWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-5-yl)benzoic acid; 4-(1H-pyrazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(2H-pyrazol-3-yl)benzoic acid; 4-(1H-pyrazol-3-yl)benzoic acid
• Synonyms: 4-(1H-Pyrazol-5-yl)benzoic acid; 4-(1H-pyrazol-5-yl)benzoic acid; 3-(4-Carboxyphenyl)pyrazole

Database IDs

• CAS Number: 208511-67-5
• MDL Number: MFCD01569442; MFCD08059895
• PubChem SID: 162073016
• PubChem CID: 2735708

CALCULATED PROPERTIES

• Acid pKa: 4.005815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.006684246
• LogD (pH = 7.4): -1.6564099
• Log P: 1.4172026
• Molar Refractivity: 52.0153 cm^3
• Polarizability: 20.397505 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - CBR00255

Other Notes
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