1-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzene

• ChemBase ID: 147883
• Molecular Formular: C8H3F4NS
• Molecular Mass: 221.1747328
• Monoisotopic Mass: 220.99223298
• SMILES: c1cc(c(cc1N=C=S)C(F)(F)F)F
• Canonical SMILES: S=C=Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H3F4NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
• InChIKey: QBKIGUJFPYMZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Fluoro-3-(trifluoromethyl)phenyl isothiocyanate; 4-氟-3-(三氟甲基)苯基异硫代氰酸酯

Database IDs

• CAS Number: 302912-43-2
• MDL Number: MFCD02683536
• PubChem SID: 24874482; 162242064
• PubChem CID: 3547421

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.01562
• LogD (pH = 7.4): 4.0156217
• Log P: 4.0156217
• Molar Refractivity: 49.311 cm^3
• Polarizability: 16.9709 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-222 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.42 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• 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 3

Product Information

• Purity: 98%
• Linear Formula: FC6H3(CF3)NCS

DETAILS

Sigma Aldrich - 525421

Packaging
1 g in glass bottle