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

• ChemBase ID: 139148
• Molecular Formular: C8H3F3N2O3
• Molecular Mass: 232.1162296
• Monoisotopic Mass: 232.00957663
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H3F3N2O3/c9-8(10,11)6-3-5(13(15)16)1-2-7(6)12-4-14/h1-3H
• InChIKey: FWBGKEPRECQBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isocyanato-4-nitro-2-(trifluoromethyl)benzene
• Synonyms: 4-Nitro-2-(trifluoromethyl)phenyl isocyanate; 4-硝基-2-(三氟甲基)苯异氰酸酯

Database IDs

• CAS Number: 16588-73-1
• MDL Number: MFCD00049009
• PubChem SID: 24880484; 162233396
• PubChem CID: 5083975

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7006342
• LogD (pH = 7.4): 2.7006342
• Log P: 2.7006342
• Molar Refractivity: 48.4284 cm^3
• Polarizability: 16.141884 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255-256 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 1.509 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5370(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Linear Formula: CF3C6H3(NO2)NCO

DETAILS

Sigma Aldrich - 569216

Caution
Refrigerate
Packaging
1 g in glass bottle