1-(2-chlorophenoxymethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 28303
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(n(ncc1)COc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1OCn1nccc1C(=O)O
• InChI: InChI=1S/C11H9ClN2O3/c12-8-3-1-2-4-10(8)17-7-14-9(11(15)16)5-6-13-14/h1-6H,7H2,(H,15,16)
• InChIKey: GGQJAHFALXYTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenoxymethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-chlorophenoxymethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2-chlorophenoxymethyl)-1H-pyrazole-5-carboxylic acid; 1-[(2-Chlorophenoxy)methyl]-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD04969815
• PubChem SID: 160991610
• PubChem CID: 7017627

CALCULATED PROPERTIES

• Acid pKa: 3.4575799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3025683
• LogD (pH = 7.4): -1.0512865
• Log P: 2.3368852
• Molar Refractivity: 72.2616 cm^3
• Polarizability: 23.569828 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%