5-chloro-3-methyl-1-phenyl-1H-pyrazole

• ChemBase ID: 93024
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1c(C)cc(n1c1ccccc1)Cl
• Canonical SMILES: Cc1nn(c(c1)Cl)c1ccccc1
• InChI: InChI=1S/C10H9ClN2/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: ZZOWFLAMMWOSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-3-methyl-1-phenylpyrazole
• Synonyms: 5-Chloro-3-methyl-1-phenylpyrazole; 5-Chloro-3-methyl-1-phenyl-1H-pyrazole; 5-chloro-3-methyl-1-phenyl-1H-pyrazole; 5-氯-3-甲基-1-苯基吡唑

Database IDs

• CAS Number: 1131-17-5
• MDL Number: MFCD00067853
• PubChem SID: 162079722
• PubChem CID: 2735771

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5093358
• LogD (pH = 7.4): 2.5094879
• Log P: 2.5094898
• Molar Refractivity: 53.8171 cm^3
• Polarizability: 21.067966 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/4mm; 114-115°C/4mm
• Hydrophobicity(logP): 3.395

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%