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

• ChemBase ID: 29830
• Molecular Formular: C8H3F4NO
• Molecular Mass: 205.1091328
• Monoisotopic Mass: 205.0150766
• SMILES: c1(c(ccc(c1)C(F)(F)F)F)N=C=O
• Canonical SMILES: O=C=Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C8H3F4NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
• InChIKey: NAIKHCBDZGSGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate; 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate; 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate 97%; 2-氟-5-(三氟甲基)苯基异氰酸酯; 2-氟-5-(三氟甲基)苯基 异氰酸酯

Database IDs

• CAS Number: 69922-27-6
• MDL Number: MFCD00673069
• PubChem SID: 24870787; 160993137
• PubChem CID: 2733380

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: 13.906921 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53 °C/2.5 mmHg(lit.); 53°C/2.5mm; 53°C/2.5mm
• Flash Point: 159.8 °F; 70°C(158°F); 71 °C
• Density: 1.418; 1.418 g/mL at 25 °C(lit.)
• Refractive Index: 1.455; n20/D 1.455(lit.)

Safety Information

• Storage Warning: Corrosive/Lacrymatory; IRRITANT-HARMFUL, LACHRYMATOR, TOXIC; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2922; UN2206
• German water hazard class: 3
• Hazard Class: 6.1; 8
• 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; 26-36/37/39
• TSCA Listed: false; 否
• 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: P260-P280H-P305+P351+P338-P309-P310; 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 2922 8/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 472190

Application
Useful pharmaceutical building block for the preparation of ureas from amines.1
Packaging
2 g in glass bottle
500 mg in glass bottle