3-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 39774
• Molecular Formular: C12H4Cl2F6N2O
• Molecular Mass: 377.0693792
• Monoisotopic Mass: 375.96048744
• SMILES: n1(c(=O)c(cc(c1)C(F)(F)F)Cl)c1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1n1cc(cc(c1=O)Cl)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H4Cl2F6N2O/c13-7-1-5(11(15,16)17)3-21-9(7)22-4-6(12(18,19)20)2-8(14)10(22)23/h1-4H
• InChIKey: ZZTAHKATRATLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 3-Chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-2(1H)-pyridinone; 3-Chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)pyridin-2(1H)-one; 5,5'-Bis(trifluoromethyl)-3,3'-dichloro-2H-1,2'-bipyridin-2-one

Database IDs

• CAS Number: 96741-18-3
• MDL Number: MFCD01568202
• PubChem SID: 161003081
• PubChem CID: 2782951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0257483
• LogD (pH = 7.4): 4.0257487
• Log P: 4.0257487
• Molar Refractivity: 71.6605 cm^3
• Polarizability: 25.468117 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

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

Product Information

• Purity: >95%