3-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 24915
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: n1(ncc(c1)Cl)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: Clc1cnn(c1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)
• InChIKey: AOAWWPBKFRBPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid
• Synonyms: 3-[(4-Chloro-1H-pyrazol-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD01114891
• PubChem SID: 160988222
• PubChem CID: 585566

CALCULATED PROPERTIES

• Acid pKa: 4.031395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9074394
• LogD (pH = 7.4): -0.75382006
• Log P: 2.3872066
• Molar Refractivity: 71.635 cm^3
• Polarizability: 22.766771 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.764

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%