1,2,3-trifluoro-4-isothiocyanatobenzene

• ChemBase ID: 148775
• Molecular Formular: C7H2F3NS
• Molecular Mass: 189.1576896
• Monoisotopic Mass: 188.98600473
• SMILES: c1cc(c(c(c1N=C=S)F)F)F
• Canonical SMILES: S=C=Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C7H2F3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H
• InChIKey: KTNHZGZWGZUKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1,2,3-trifluoro-4-isothiocyanatobenzene
• Synonyms: 2,3,4-Trifluorophenyl isothiocyanate; 2,3,4-三氟苯基异硫氰酸酯

Database IDs

• CAS Number: 119474-40-7
• MDL Number: MFCD02093787
• PubChem SID: 24874319; 162242950
• PubChem CID: 2760791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4231768
• LogD (pH = 7.4): 3.4231768
• Log P: 3.4231768
• Molar Refractivity: 43.7701 cm^3
• Polarizability: 15.220047 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210-213 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.43 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.577(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: F3C6H2NCS

DETAILS

Sigma Aldrich - 525316

Packaging
1 g in glass bottle