3,4-difluorobenzene-1-carbothioamide

• ChemBase ID: 298780
• Molecular Formular: C7H5F2NS
• Molecular Mass: 173.1831064
• Monoisotopic Mass: 173.01107661
• SMILES: c1cc(c(cc1C(=S)N)F)F
• Canonical SMILES: NC(=S)c1ccc(c(c1)F)F
• InChI: InChI=1S/C7H5F2NS/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
• InChIKey: BVZJSQFOGOEVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzene-1-carbothioamide
• IUPAC Traditional name: 3,4-difluorobenzenecarbothioamide
• Synonyms: 3,4-Difluorothiobenzamide; 3,4-二氟硫代苯胺

Database IDs

• CAS Number: 317319-14-5
• MDL Number: MFCD04036083
• PubChem SID: 180684311
• PubChem CID: 16771464

CALCULATED PROPERTIES

• Acid pKa: 11.7564745
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9991598
• LogD (pH = 7.4): 1.9991766
• Log P: 1.9991596
• Molar Refractivity: 43.5601 cm^3
• Polarizability: 15.901521 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• 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%