2-fluoro-1-isocyanato-3-(trifluoromethyl)benzene

• ChemBase ID: 147259
• Molecular Formular: C8H3F4NO
• Molecular Mass: 205.1091328
• Monoisotopic Mass: 205.0150766
• SMILES: c1cc(c(c(c1)N=C=O)F)C(F)(F)F
• Canonical SMILES: O=C=Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H3F4NO/c9-7-5(8(10,11)12)2-1-3-6(7)13-4-14/h1-3H
• InChIKey: XBTHHWYOEISJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 190774-52-8
• MDL Number: MFCD00673068
• PubChem SID: 24870786; 162241449
• PubChem CID: 2733379

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: 13.906538 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39 °C/1.5 mmHg(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 1.416 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Hydrophobicity(logP): 0.941

Safety Information

• 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: 95%; 97%
• Linear Formula: FC6H3(CF3)NCO

DETAILS

Sigma Aldrich - 472182

Packaging
2 g in glass bottle
500 mg in glass bottle