1-isocyanato-4-(trifluoromethoxy)benzene

• ChemBase ID: 97416
• Molecular Formular: C8H4F3NO2
• Molecular Mass: 203.1180696
• Monoisotopic Mass: 203.01941303
• SMILES: N(=C=O)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C=Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
• InChIKey: LGPKFIGMLPDYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-isocyanato-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)phenyl isocyanate; 4-(Trifluoromethoxy)phenyl isocyanate 98%; 4-(Trifluoromethoxy)phenyl isocyanate 99%+; 4-(trifluoromethoxy)phenyl isocyanate; 4-(三氟甲氧基)苯基异氰酸酯; 4-三氟甲氧基苯基异氰酸酯

Database IDs

• CAS Number: 35037-73-1
• EC Number: 252-328-0
• MDL Number: MFCD00035702
• Beilstein Number: 977669
• PubChem SID: 24861572; 162084023
• PubChem CID: 92298

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: 14.768333 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -29°C
• Boiling Point: 78°C/22mm; 78°C/22mm
• Flash Point: 156.2 °F; 69 °C; 69°C; 70°C; 70°C(158°F)
• Density: 1.346; 1.346 g/mL at 25 °C(lit.)
• Refractive Index: 1.458; 1.4580; n20/D 1.458(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P210-P285-P305+P351+P338-P302+P352-P405-P501A; P261-P280-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 2206 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3OC6H4NCO

DETAILS

Sigma Aldrich - 348384

Packaging
1 g in glass bottle