1-fluoro-2-isocyanato-4-methylbenzene

• ChemBase ID: 100538
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N(=C=O)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1cc(N=C=O)c(cc1)F
• InChI: InChI=1S/C8H6FNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
• InChIKey: GLSUJZPVKMKUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-isocyanato-4-methylbenzene
• IUPAC Traditional name: 1-fluoro-2-isocyanato-4-methylbenzene
• Synonyms: 4-Fluoro-3-isocyanatotoluene; 1-Fluoro-2-isocyanato-4-methylbenzene; 2-Fluoro-5-methylphenyl isocyanate; 2-Fluoro-5-methylphenyl isocyanate; 异氰酸 2-氟-5-甲基苯酯

Database IDs

• CAS Number: 190774-50-6
• MDL Number: MFCD00673050
• PubChem SID: 24872262; 162086879
• PubChem CID: 2733377

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: 14.11306 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192 °C(lit.); 192°C
• Flash Point: 185 °F; 85 °C; 85°C
• Density: 1.159; 1.159 g/mL at 25 °C(lit.)
• Refractive Index: 1.511; n20/D 1.511(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Store at -20°C
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: -20°C

Product Information

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

DETAILS

Sigma Aldrich - 487317

Packaging
2 g in glass bottle