3-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 19050
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(nccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H,(H,13,14)
• InChIKey: KLMWJDGRIJPPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 264264-33-7
• MDL Number: MFCD05864484
• PubChem SID: 160982357
• PubChem CID: 2795546

CALCULATED PROPERTIES

• Acid pKa: 3.940899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14814854
• LogD (pH = 7.4): -1.4765332
• Log P: 1.7166473
• Molar Refractivity: 51.6759 cm^3
• Polarizability: 19.730062 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C; 154-155°C
• Partition Coefficient: 1.251
• Hydrophobicity(logP): 2.18

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%