2,5-dichlorobenzene-1-carbothioamide

• ChemBase ID: 52382
• Molecular Formular: C7H5Cl2NS
• Molecular Mass: 206.0923
• Monoisotopic Mass: 204.95197553
• SMILES: C(=S)(c1c(ccc(c1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)C(=S)N)Cl
• InChI: InChI=1S/C7H5Cl2NS/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: YQORNGRDGWVQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorobenzene-1-carbothioamide
• IUPAC Traditional name: 2,5-dichlorobenzenecarbothioamide
• Synonyms: 2,5-Dichlorothiobenzamide; 2,5-Dichlorothiobenzamide; 2,5-二氯硫代苯甲酰胺

Database IDs

• CAS Number: 69622-81-7
• MDL Number: MFCD09025686
• PubChem SID: 162057145
• PubChem CID: 45040719

CALCULATED PROPERTIES

• Acid pKa: 10.67223
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9218476
• LogD (pH = 7.4): 2.922052
• Log P: 2.921845
• Molar Refractivity: 52.7369 cm^3
• Polarizability: 20.283726 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%; 98%