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

• ChemBase ID: 146907
• Molecular Formular: C8H3F4NO
• Molecular Mass: 205.1091328
• Monoisotopic Mass: 205.0150766
• SMILES: c1cc(c(cc1F)C(F)(F)F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H3F4NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
• InChIKey: MNANIHSTOUUFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-isocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-fluoro-1-isocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Fluoro-2-(trifluoromethyl)phenyl isocyanate; 异氰酸-4-氟-2-(三氟甲基)苯酯

Database IDs

• CAS Number: 190774-54-0
• MDL Number: MFCD00673071
• PubChem SID: 162241099; 24870789
• PubChem CID: 2733382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9033518
• LogD (pH = 7.4): 2.9033518
• Log P: 2.9033518
• Molar Refractivity: 41.3201 cm^3
• Polarizability: 13.90657 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52 °C/2.5 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 1.43 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• 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 2922 8/PG 3

Product Information

• Purity: 97%
• Linear Formula: FC6H3(CF3)NCO

DETAILS

Sigma Aldrich - 472212

Packaging
2 g in glass bottle