2-(2-chloro-4-fluorophenoxy)ethanethioamide

• ChemBase ID: 43071
• Molecular Formular: C8H7ClFNOS
• Molecular Mass: 219.6636832
• Monoisotopic Mass: 218.99209075
• SMILES: c1(cc(ccc1OCC(=S)N)F)Cl
• Canonical SMILES: NC(=S)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H7ClFNOS/c9-6-3-5(10)1-2-7(6)12-4-8(11)13/h1-3H,4H2,(H2,11,13)
• InChIKey: XREVONDNEQDDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxy)ethanethioamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxy)ethanethioamide
• Synonyms: 2-(2-Chloro-4-fluorophenoxy)ethanethioamide

Database IDs

• MDL Number: MFCD09152726
• PubChem SID: 162047834
• PubChem CID: 24213770

CALCULATED PROPERTIES

• Acid pKa: 11.123894
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.112489
• LogD (pH = 7.4): 2.112565
• Log P: 2.1232314
• Molar Refractivity: 53.4401 cm^3
• Polarizability: 20.853333 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%