2-fluoro-4-isocyanato-1-methylbenzene

• ChemBase ID: 27623
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: C(=Nc1cc(c(cc1)C)F)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
• InChIKey: FWRCOINKYLERQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-isocyanato-1-methylbenzene
• IUPAC Traditional name: 2-fluoro-4-isocyanato-1-methylbenzene
• Synonyms: 2-Fluoro-4-isocyanato-1-methylbenzene; 3-Fluoro-4-methylphenyl isocyanate; 3-氟-4-甲基苯异氰酸酯

Database IDs

• CAS Number: 102561-42-2
• MDL Number: MFCD00037071
• PubChem SID: 24871488; 160990930
• PubChem CID: 2737398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5389247
• LogD (pH = 7.4): 2.5389247
• Log P: 2.5389247
• Molar Refractivity: 40.3876 cm^3
• Polarizability: 14.113382 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187-192 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.175 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

Product Information

• Purity: 98%
• Linear Formula: FC6H3(CH3)NCO

DETAILS

Sigma Aldrich - 478296

Packaging
2 g in glass bottle