1,2,4,5-tetrafluoro-3-isothiocyanatobenzene

• ChemBase ID: 8054
• Molecular Formular: C7HF4NS
• Molecular Mass: 207.1481528
• Monoisotopic Mass: 206.97658292
• SMILES: c1(cc(c(c(c1F)N=C=S)F)F)F
• Canonical SMILES: S=C=Nc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C7HF4NS/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H
• InChIKey: QUNNLKBODYSOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-isothiocyanatobenzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-isothiocyanatobenzene
• Synonyms: 2,3,5,6-Tetrafluorophenyl isothiocyanate 99%; 2,3,5,6-Tetrafluorophenyl isothiocyanate; 2,3,5,6-Tetrafluorophenyl isothiocyanate; 2,3,5,6-四氟苯基异硫氰酸酯

Database IDs

• CAS Number: 20925-31-9; 207981-49-5
• EC Number: 000-000-0
• MDL Number: MFCD00041043
• Beilstein Number: 6923729
• PubChem SID: 160971361
• PubChem CID: 140779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5658789
• LogD (pH = 7.4): 3.5658789
• Log P: 3.5658789
• Molar Refractivity: 43.9865 cm^3
• Polarizability: 15.110485 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C/22mm; 98°C/22mm
• Density: 1.5; 1.500
• Refractive Index: 1.558; 1.5580

Safety Information

• Storage Warning: Irritant; KEEP COLD, LACHRYMATOR, TOXIC; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%