5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 41280
• Molecular Formular: C6H3ClF3N3
• Molecular Mass: 209.5563296
• Monoisotopic Mass: 208.99675945
• SMILES: c1(c(c(n(n1)C)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H3ClF3N3/c1-13-5(7)3(2-11)4(12-13)6(8,9)10/h1H3
• InChIKey: KVYPAFVQFQYTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
• Synonyms: 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile 97%; 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD00140981
• PubChem SID: 162046043
• PubChem CID: 1475821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8399562
• LogD (pH = 7.4): 1.8399562
• Log P: 1.8399562
• Molar Refractivity: 51.0906 cm^3
• Polarizability: 14.273988 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%