2,4-dichlorobenzene-1-carbothioamide

• ChemBase ID: 52225
• Molecular Formular: C7H5Cl2NS
• Molecular Mass: 206.0923
• Monoisotopic Mass: 204.95197553
• SMILES: C(=S)(c1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=S)N
• InChI: InChI=1S/C7H5Cl2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
• InChIKey: WDNBLWURITYPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzene-1-carbothioamide
• IUPAC Traditional name: 2,4-dichlorobenzenecarbothioamide
• Synonyms: 2,4-Dichlorothiobenzamide; 2,4-Dichlorothiobenzamide; 2,4-dichlorobenzene-1-carbothioamide; 2,4-二氯硫代苯甲酰胺

Database IDs

• CAS Number: 2775-38-4
• EC Number: None
• MDL Number: MFCD00173930
• PubChem SID: 162056988
• PubChem CID: 2734822

CALCULATED PROPERTIES

• Acid pKa: 10.8504505
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9218469
• LogD (pH = 7.4): 2.9219823
• Log P: 2.921845
• Molar Refractivity: 52.7369 cm^3
• Polarizability: 20.289 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-91°C; 91-93°C; 92 - 94°C
• Hydrophobicity(logP): 2.321

Safety Information

• Storage Warning: Harmful; 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%