2-(2,6-dichlorophenyl)ethanethioamide

• ChemBase ID: 86481
• Molecular Formular: C8H7Cl2NS
• Molecular Mass: 220.11888
• Monoisotopic Mass: 218.96762559
• SMILES: S=C(Cc1c(cccc1Cl)Cl)N
• Canonical SMILES: NC(=S)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H7Cl2NS/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H2,11,12)
• InChIKey: FBAMANMRMUDYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)ethanethioamide
• Synonyms: 2-(2,6-Dichlorophenyl)thioacetamide; 2-(2,6-Dichlorophenyl)ethanethioamide; 2-(2,6-二氯苯基)硫代乙酰胺

Database IDs

• CAS Number: 17518-49-9
• EC Number: None
• MDL Number: MFCD00052483
• PubChem SID: 162073597
• PubChem CID: 2743466

CALCULATED PROPERTIES

• Acid pKa: 12.601146
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9020104
• LogD (pH = 7.4): 2.9020128
• Log P: 2.9020104
• Molar Refractivity: 56.7883 cm^3
• Polarizability: 22.31649 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-191°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 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: 97%