4-(1H-pyrazol-1-yl)benzoyl chloride

• ChemBase ID: 80679
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1(c2ccc(cc2)C(=O)Cl)nccc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H7ClN2O/c11-10(14)8-2-4-9(5-3-8)13-7-1-6-12-13/h1-7H
• InChIKey: UHDHZXQMHIQHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)benzoyl chloride
• IUPAC Traditional name: 4-(pyrazol-1-yl)benzoyl chloride
• Synonyms: 1-[4-(Chlorocarbonyl)phenyl]-1H-pyrazole; 4-(1H-Pyrazol-1-yl)benzoyl chloride

Database IDs

• CAS Number: 220461-83-6
• MDL Number: MFCD02681936
• PubChem SID: 162067799
• PubChem CID: 2776474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2499197
• LogD (pH = 7.4): 2.2499762
• Log P: 2.2499769
• Molar Refractivity: 55.5344 cm^3
• Polarizability: 21.151398 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon