2-(4-chlorophenoxy)ethanethioamide

• ChemBase ID: 262675
• Molecular Formular: C8H8ClNOS
• Molecular Mass: 201.67322
• Monoisotopic Mass: 201.00151256
• SMILES: C(=S)(COc1ccc(Cl)cc1)N
• Canonical SMILES: NC(=S)COc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNOS/c9-6-1-3-7(4-2-6)11-5-8(10)12/h1-4H,5H2,(H2,10,12)
• InChIKey: AIOQDHOVIDONNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)ethanethioamide
• IUPAC Traditional name: 2-(4-chlorophenoxy)ethanethioamide
• Synonyms: 2-(4-Chlorophenoxy)thioacetamide; 2-(4-chlorophenoxy)ethanethioamide; 2-(4-氯苯氧基)硫代乙酰胺

Database IDs

• CAS Number: 35368-44-6
• EC Number: 000-000-0
• MDL Number: MFCD00052481
• Beilstein Number: 1952884
• PubChem SID: 164318585
• PubChem CID: 2743550

CALCULATED PROPERTIES

• Acid pKa: 11.104225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9805305
• LogD (pH = 7.4): 1.9806061
• Log P: 1.9805295
• Molar Refractivity: 53.2237 cm^3
• Polarizability: 21.11392 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C; 108 - 110°C
• Hydrophobicity(logP): 2.037

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%