1-isocyanato-2-(trifluoromethoxy)benzene

• ChemBase ID: 99643
• Molecular Formular: C8H4F3NO2
• Molecular Mass: 203.1180696
• Monoisotopic Mass: 203.01941303
• SMILES: N(=C=O)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=C=Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H
• InChIKey: CTMGYQHKKIEXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-isocyanato-2-(trifluoromethoxy)benzene
• Synonyms: 2-(Trifluoromethoxy)phenyl isocyanate 92%; 2-(Trifluoromethoxy)phenyl isocyanate; 2-(三氟甲氧基)苯基异氰酸酯

Database IDs

• CAS Number: 182500-26-1
• MDL Number: MFCD00134160
• PubChem SID: 162085906; 24861571
• PubChem CID: 608953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.313913
• LogD (pH = 7.4): 3.313913
• Log P: 3.313913
• Molar Refractivity: 38.2003 cm^3
• Polarizability: 14.771032 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-55°C/15mm
• Flash Point: 140 °F; 60 °C; 60°C
• Density: 1.35; 1.35 g/mL at 25 °C(lit.)
• Refractive Index: 1.455; n20/D 1.455(lit.)

Safety Information

• Storage Warning: Harmful/Flammable/Moisture Sensitive/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: 3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3080 6.1/PG 2

Product Information

• Purity: 95%
• Linear Formula: CF3OC6H4NCO

DETAILS

Sigma Aldrich - 348376

Packaging
1 g in glass bottle