ethyl 5-chloro-3-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 50757
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: c1(C(F)(F)F)c(ncc(c1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)7-6(9(11,12)13)3-5(10)4-14-7/h3-4H,2H2,1H3
• InChIKey: VHCJANFQIOZHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-3-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-3-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 5-chloro-3-(trifluoromethyl)-2-pyridinecarboxylate

Database IDs

• CAS Number: 1198475-50-1
• MDL Number: MFCD14581656
• PubChem SID: 162055520
• PubChem CID: 45588057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7836013
• LogD (pH = 7.4): 2.7836018
• Log P: 2.7836018
• Molar Refractivity: 51.0815 cm^3
• Polarizability: 19.069109 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74 - 76 °C @ 0.8mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%