2-[3-(trifluoromethyl)phenoxy]ethanethioamide

• ChemBase ID: 40722
• Molecular Formular: C9H8F3NOS
• Molecular Mass: 235.2261296
• Monoisotopic Mass: 235.02786954
• SMILES: c1c(cccc1OCC(=S)N)C(F)(F)F
• Canonical SMILES: NC(=S)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NOS/c10-9(11,12)6-2-1-3-7(4-6)14-5-8(13)15/h1-4H,5H2,(H2,13,15)
• InChIKey: OXPKSHGBXIELIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxy]ethanethioamide
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxy]ethanethioamide
• Synonyms: 2-[3-(Trifluoromethyl)phenoxy]thioacetamide; 2-[3-(Trifluoromethyl)phenoxy]ethanethioamide; 2-[3-(三氟甲基)苯氧基]硫代乙酰胺

Database IDs

• CAS Number: 20293-32-7
• EC Number: None
• MDL Number: MFCD00172129
• PubChem SID: 162045485
• PubChem CID: 3613839

CALCULATED PROPERTIES

• Acid pKa: 11.106222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2543342
• LogD (pH = 7.4): 2.2544096
• Log P: 2.2543333
• Molar Refractivity: 54.3926 cm^3
• Polarizability: 20.357414 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 97%