1-fluoro-4-isocyanato-2-methylbenzene

• ChemBase ID: 144829
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: Cc1cc(ccc1F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C8H6FNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
• InChIKey: QLOBMZKAOAACPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351003-65-1
• MDL Number: MFCD03427210
• PubChem SID: 162239041; 24879640
• PubChem CID: 4093965

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: 14.1132555 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 186 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 1.172 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5120(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 559733

Packaging
1 g in glass bottle