3-(4-bromo-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 261137
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: n1(ncc(c1)Br)c1cc(C(=O)O)ccc1
• Canonical SMILES: Brc1cnn(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H7BrN2O2/c11-8-5-12-13(6-8)9-3-1-2-7(4-9)10(14)15/h1-6H,(H,14,15)
• InChIKey: YTQYZCOYYUQUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(4-bromopyrazol-1-yl)benzoic acid
• Synonyms: 3-(4-bromo-1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09042625
• PubChem SID: 164317047
• PubChem CID: 16770343

CALCULATED PROPERTIES

• Acid pKa: 3.9386299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91653645
• LogD (pH = 7.4): -0.7080122
• Log P: 2.4854
• Molar Refractivity: 59.2987 cm^3
• Polarizability: 22.601683 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.074

Product Information

• Purity: 95%