1-phenyl-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 80755
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1(c2ccccc2)nccc1C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccnn1c1ccccc1
• InChI: InChI=1S/C10H7ClN2O/c11-10(14)9-6-7-12-13(9)8-4-2-1-3-5-8/h1-7H
• InChIKey: VQDNPUUJEJRRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 2-phenylpyrazole-3-carbonyl chloride
• Synonyms: 5-(Chlorocarbonyl)-1-phenyl-1H-pyrazole, [5-(Chlorocarbonyl)-1H-pyrazol-1-yl]benzene; 1-Phenyl-1H-pyrazole-5-carbonyl chloride

Database IDs

• CAS Number: 423768-37-0
• MDL Number: MFCD03086190
• PubChem SID: 162067875
• PubChem CID: 2776565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.169975
• LogD (pH = 7.4): 2.169978
• Log P: 2.169978
• Molar Refractivity: 55.4119 cm^3
• Polarizability: 21.1615 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53°C
• Boiling Point: 152°C/15mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%