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

• ChemBase ID: 37530
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1ccnn1c1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)
• InChIKey: MHACZVWKWUMHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-(pyrazol-1-yl)benzoic acid
• Synonyms: 2-(1H-Pyrazol-1-yl)benzoic acid; 2-(1H-Pyrazol-1-yl)benzoic acid 97%

Database IDs

• CAS Number: 55317-53-8
• MDL Number: MFCD03086184
• PubChem SID: 161000837
• PubChem CID: 4738383

CALCULATED PROPERTIES

• Acid pKa: 3.4251585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35833988
• LogD (pH = 7.4): -1.6828798
• Log P: 1.55389
• Molar Refractivity: 51.6759 cm^3
• Polarizability: 19.73604 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C; 182.5-183.5°C
• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%