1-isothiocyanato-3-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 148159
• Molecular Formular: C8H4F3NS2
• Molecular Mass: 235.2492696
• Monoisotopic Mass: 234.97372579
• SMILES: c1cc(cc(c1)SC(F)(F)F)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C8H4F3NS2/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H
• InChIKey: ZVMPEUKZYDFXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-isothiocyanato-3-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 3-(Trifluoromethylthio)phenyl isothiocyanate; 3-(三氟甲硫基)异硫氰酸苯酯

Database IDs

• CAS Number: 42729-26-0
• MDL Number: MFCD02683531
• PubChem SID: 162242336; 24874325
• PubChem CID: 4411027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.963796
• LogD (pH = 7.4): 4.963797
• Log P: 4.963797
• Molar Refractivity: 56.1064 cm^3
• Polarizability: 20.178074 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230-244 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.37 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.586(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CF3SC6H4NCS

DETAILS

Sigma Aldrich - 525375

Packaging
1 g in glass bottle