1-isocyanato-2-(trifluoromethyl)benzene

• ChemBase ID: 99739
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: N(=C=O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=C=Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
• InChIKey: GZWGTVZRRFPVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isocyanato-2-(trifluoromethyl)benzene
• Synonyms: 2-(Isocyanato)benzotrifluoride; 2-(Trifluoromethyl)phenyl isocyanate 97%; 2-TRIFLUORO METHYL PHENYL ISOCYANATE; 2-Isocyanatobenzotrifluoride; alpha,alpha,alpha-Trifluoro-o-tolyl isocyanate; α,α,α-Trifluoro-o-tolyl isocyanate; 2-(Trifluoromethyl)phenyl isocyanate; 2-(三氟甲基)苯基 异氰酸酯; α,α,α-三氟邻甲苯基异氰酸酯; 2-(三氟甲基)苯基异氰酸酯

Database IDs

• CAS Number: 2285-12-3
• EC Number: 218-925-5
• MDL Number: MFCD00002008
• Beilstein Number: 977056
• PubChem SID: 162085989; 24849811
• PubChem CID: 16794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.76065
• LogD (pH = 7.4): 2.76065
• Log P: 2.76065
• Molar Refractivity: 41.1037 cm^3
• Polarizability: 13.964407 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75°C/40mm; 75°C/40mm
• Flash Point: 138.2 °F; 58°C; 58°C(136°F); 59 °C
• Density: 1.238; 1.238 g/mL at 25 °C(lit.)
• Refractive Index: 1.4755; n20/D 1.4755(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Flammable/Lachrymatory/Keep Cold/Moisture Sensitive
• RTECS: NR0201000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 3384; UN2285
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1; II
• Risk Statements: 23-36/37/38-42; 36/37/38
• Safety Statements: 23-26-36/37-45; 26-27-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H330-H315-H319-H335-H334-H226
• GHS Precautionary statements: P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3384 6.1/PG 1

Product Information

• Purity: 97%
• Linear Formula: CF3C6H4NCO

DETAILS

MP Biomedicals - 05223091

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159379

Packaging
5, 25 g in glass bottle