1-(2-chlorophenyl)-1H-pyrazole

• ChemBase ID: 267091
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1(nccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1cccn1
• InChI: InChI=1S/C9H7ClN2/c10-8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H
• InChIKey: AYXHPCKZSBQLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-chlorophenyl)pyrazole
• Synonyms: 1-(2-chlorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12192626
• PubChem SID: 164323001
• PubChem CID: 22037703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6630535
• LogD (pH = 7.4): 2.6631083
• Log P: 2.663109
• Molar Refractivity: 49.2245 cm^3
• Polarizability: 19.279934 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.995

Product Information

• Purity: 95%