3,5-difluorobenzene-1-carbothioamide

• ChemBase ID: 296715
• Molecular Formular: C7H5F2NS
• Molecular Mass: 173.1831064
• Monoisotopic Mass: 173.01107661
• SMILES: c1c(cc(cc1F)F)C(=S)N
• Canonical SMILES: NC(=S)c1cc(F)cc(c1)F
• InChI: InChI=1S/C7H5F2NS/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
• InChIKey: UVKMTQYRQXSOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorobenzene-1-carbothioamide
• IUPAC Traditional name: 3,5-difluorobenzenecarbothioamide
• Synonyms: 3,5-Difluorothiobenzamide; 3,5-二氟硫代苯甲酰胺

Database IDs

• CAS Number: 874791-10-3
• MDL Number: MFCD04036082
• PubChem SID: 180682246
• PubChem CID: 46779078

CALCULATED PROPERTIES

• Acid pKa: 11.262416
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9991603
• LogD (pH = 7.4): 1.9992127
• Log P: 1.9991596
• Molar Refractivity: 43.5601 cm^3
• Polarizability: 15.904395 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139°C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 97%