1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene

• ChemBase ID: 101663
• Molecular Formular: C8H3F4NO
• Molecular Mass: 205.1091328
• Monoisotopic Mass: 205.0150766
• SMILES: C(c1cc(N=C=O)cc(c1)F)(F)(F)F
• Canonical SMILES: O=C=Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H3F4NO/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
• InChIKey: WGSXKYXKAARAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene
• Synonyms: 3-Fluoro-5-(trifluoromethyl)phenyl isocyanate; 3-Fluoro-5-(trifluoromethyl)phenyl isocyanate; 3-氟-5-(三氟甲基)苯基异氰酸酯

Database IDs

• CAS Number: 302912-19-2
• MDL Number: MFCD01863577
• PubChem SID: 24872985; 162087136
• PubChem CID: 3445672

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: 13.906065 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.423 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: 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
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 495573

Packaging
2 g in glass bottle