2,3-dichlorobenzene-1-carbothioamide

• ChemBase ID: 52227
• Molecular Formular: C7H5Cl2NS
• Molecular Mass: 206.0923
• Monoisotopic Mass: 204.95197553
• SMILES: C(=S)(c1c(c(ccc1)Cl)Cl)N
• Canonical SMILES: NC(=S)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NS/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)
• InChIKey: PRRMJTDPKZBCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzene-1-carbothioamide
• IUPAC Traditional name: 2,3-dichlorobenzenecarbothioamide
• Synonyms: 2,3-Dichlorothiobenzamide; 2,3-Dichlorothiobenzamide; 2,3-dichlorobenzene-1-carbothioamide; 2,3-二氯硫代苯甲酰胺

Database IDs

• CAS Number: 84863-83-2
• MDL Number: MFCD00221163
• PubChem SID: 162056990
• PubChem CID: 2799029

CALCULATED PROPERTIES

• Acid pKa: 10.731815
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9218473
• LogD (pH = 7.4): 2.9220254
• Log P: 2.921845
• Molar Refractivity: 52.7369 cm^3
• Polarizability: 20.315968 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95%; 97%; 98%