2,4-difluorobenzene-1-carbothioamide

• ChemBase ID: 96657
• Molecular Formular: C7H5F2NS
• Molecular Mass: 173.1831064
• Monoisotopic Mass: 173.01107661
• SMILES: S=C(c1c(cc(cc1)F)F)N
• Canonical SMILES: Fc1ccc(c(c1)F)C(=S)N
• InChI: InChI=1S/C7H5F2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
• InChIKey: MOHAZBCWHUCIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorobenzene-1-carbothioamide
• IUPAC Traditional name: 2,4-difluorobenzenecarbothioamide
• Synonyms: 2,4-Difluorobenzene-1-carbothioamide; 2,4-Difluorothiobenzamide; 2,4-difluorobenzene-1-carbothioamide; 2,4-Difluorobenzene carbothioamide; 2,4-Difluorothiobenzamide; 2,4-二氟硫代苯甲酰胺

Database IDs

• CAS Number: 175276-92-3
• MDL Number: MFCD00085011
• PubChem SID: 162083306
• PubChem CID: 2781868

CALCULATED PROPERTIES

• Acid pKa: 10.558486
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9991629
• LogD (pH = 7.4): 1.9994284
• Log P: 1.9991596
• Molar Refractivity: 43.5601 cm^3
• Polarizability: 15.906258 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C; 132-135°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%