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

• ChemBase ID: 97832
• Molecular Formular: C8H3F4NO
• Molecular Mass: 205.1091328
• Monoisotopic Mass: 205.0150766
• SMILES: FC(c1c(ccc(c1)N=C=O)F)(F)F
• Canonical SMILES: O=C=Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H3F4NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
• InChIKey: OPPYFFRLKJUEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate; 2-Fluoro-5-isocyanatobenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate; 异氰酸-4-氟-3-(三氟甲基)苯酯

Database IDs

• CAS Number: 139057-86-6
• MDL Number: MFCD00673072
• PubChem SID: 24870790; 162084371
• PubChem CID: 2733383

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: 13.905226 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48 °C/1 mmHg(lit.); 48°C/1mm
• Flash Point: 176 °F; 80 °C; 80°C
• Density: 1.44; 1.44 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Lachrymatory/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: 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 - 472220

Packaging
2 g in glass bottle
500 mg in glass bottle