2-(2,4-dichlorophenoxy)ethanethioamide

• ChemBase ID: 40721
• Molecular Formular: C8H7Cl2NOS
• Molecular Mass: 236.11828
• Monoisotopic Mass: 234.96254021
• SMILES: c1(cc(ccc1OCC(=S)N)Cl)Cl
• Canonical SMILES: NC(=S)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NOS/c9-5-1-2-7(6(10)3-5)12-4-8(11)13/h1-3H,4H2,(H2,11,13)
• InChIKey: AGDXYFYNDRKKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)ethanethioamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)ethanethioamide
• Synonyms: 2-(2,4-Dichlorophenoxy)thioacetamide; 2-(2,4-Dichlorophenoxy)ethanethioamide; 2-(2,4-二氯苯氧基)硫代乙酰胺

Database IDs

• CAS Number: 2302-32-1
• EC Number: None
• MDL Number: MFCD00172128
• PubChem SID: 162045484
• PubChem CID: 3262582

CALCULATED PROPERTIES

• Acid pKa: 11.11608
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5845752
• LogD (pH = 7.4): 2.5846486
• Log P: 2.5845742
• Molar Refractivity: 58.0285 cm^3
• Polarizability: 23.03326 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C; 139 - 141 °C; 139-141°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%