1-(4-bromophenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 24904
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: c1(nn(cc1)COc1ccc(Br)cc1)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)OCn1ccc(n1)C(=O)O
• InChI: InChI=1S/C11H9BrN2O3/c12-8-1-3-9(4-2-8)17-7-14-6-5-10(13-14)11(15)16/h1-6H,7H2,(H,15,16)
• InChIKey: WAFIUYIGAYJRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenoxymethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenoxymethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(4-bromophenoxymethyl)-1H-pyrazole-3-carboxylic acid; 1-[(4-Bromophenoxy)methyl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967881
• PubChem SID: 160988211
• PubChem CID: 4436037

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.659955
• LogD (pH = 7.4): -0.48349497
• Log P: 2.9674423
• Molar Refractivity: 74.8301 cm^3
• Polarizability: 24.558147 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.838

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%