5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 121731
• Molecular Formular: C11H8ClN3
• Molecular Mass: 217.65432
• Monoisotopic Mass: 217.04067495
• SMILES: n1(c(c(c(n1)C)C#N)Cl)c1ccccc1
• Canonical SMILES: N#Cc1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C11H8ClN3/c1-8-10(7-13)11(12)15(14-8)9-5-3-2-4-6-9/h2-6H,1H3
• InChIKey: MWXQWRGAGVHIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile
• Synonyms: 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile; 5-Chloro-4-cyano-3-methyl-1-phenylpyrazole; 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile; 5-氯-3-甲基-1-苯基-吡唑-4-腈

Database IDs

• CAS Number: 51626-33-6
• MDL Number: MFCD00455809
• PubChem SID: 162216084
• PubChem CID: 2748811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3655605
• LogD (pH = 7.4): 2.3655858
• Log P: 2.365586
• Molar Refractivity: 59.5387 cm^3
• Polarizability: 22.92231 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%