2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 41340
• Molecular Formular: C8H5ClF3NO2S
• Molecular Mass: 271.6440096
• Monoisotopic Mass: 270.96816175
• SMILES: c1(cc(c(nc1)SCC(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)CSc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2S/c9-5-1-4(8(10,11)12)2-13-7(5)16-3-6(14)15/h1-2H,3H2,(H,14,15)
• InChIKey: IAMIKJTZALCGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetic acid; {[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}acetic acid; 2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}acetic acid

Database IDs

• CAS Number: 338422-73-4
• MDL Number: MFCD00245200
• PubChem SID: 162046103
• PubChem CID: 2773906

CALCULATED PROPERTIES

• Acid pKa: 2.9650028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12736206
• LogD (pH = 7.4): -0.8524243
• Log P: 2.6267905
• Molar Refractivity: 53.9842 cm^3
• Polarizability: 20.125237 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 127 °C; 124-127°C

Safety Information

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

Product Information

• Purity: >95%