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

• ChemBase ID: 255805
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: n1(ncc(c1)Br)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ncc(c1)Br
• InChI: InChI=1S/C10H7BrN2O2/c11-8-5-12-13(6-8)9-3-1-7(2-4-9)10(14)15/h1-6H,(H,14,15)
• InChIKey: WAAQQRWNTQPCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 926212-84-2
• MDL Number: MFCD05855520
• PubChem SID: 164311715
• PubChem CID: 1506796

CALCULATED PROPERTIES

• Acid pKa: 4.594641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5300874
• LogD (pH = 7.4): -0.2456165
• Log P: 2.4854
• Molar Refractivity: 59.2987 cm^3
• Polarizability: 22.60189 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%