1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 96829
• Molecular Formular: C12H8ClF3N2O2
• Molecular Mass: 304.6523296
• Monoisotopic Mass: 304.02263985
• SMILES: n1c(c(c(n1C)Oc1ccccc1)C(=O)Cl)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Oc1ccccc1)C(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O2/c1-18-11(20-7-5-3-2-4-6-7)8(10(13)19)9(17-18)12(14,15)16/h2-6H,1H3
• InChIKey: SNBCZQCICOQZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
• Synonyms: 1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride; 1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 921939-09-5
• MDL Number: MFCD09879946
• PubChem SID: 162083475
• PubChem CID: 24229722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4452953
• LogD (pH = 7.4): 3.4452953
• Log P: 3.4452953
• Molar Refractivity: 77.1719 cm^3
• Polarizability: 24.364685 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44.5-46.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%