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

• ChemBase ID: 15670
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1c(cc(cc1)n1nccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)n1cccn1.Cl
• InChI: InChI=1S/C10H8N2O2.ClH/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12;/h1-7H,(H,13,14);1H
• InChIKey: ZKDTWQNRQYXIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801239
• PubChem SID: 160978977
• PubChem CID: 45074993

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false