methyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetate

• ChemBase ID: 40946
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: c1(cnc(c(c1)Cl)CC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-16-8(15)3-7-6(10)2-5(4-14-7)9(11,12)13/h2,4H,3H2,1H3
• InChIKey: KORSBDKODWUAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetate
• Synonyms: Methyl 2-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)acetate; Methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate

Database IDs

• CAS Number: 885949-63-3
• MDL Number: MFCD07366545
• PubChem SID: 162045709
• PubChem CID: 2763726

CALCULATED PROPERTIES

• Acid pKa: 19.594835
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.40692
• LogD (pH = 7.4): 2.4069588
• Log P: 2.4069593
• Molar Refractivity: 50.3843 cm^3
• Polarizability: 19.082052 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40 °C; 38-40°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%