4-fluoro-2-isocyanato-1-methylbenzene

• ChemBase ID: 97046
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N(=C=O)c1c(ccc(c1)F)C
• Canonical SMILES: Cc1ccc(cc1N=C=O)F
• InChI: InChI=1S/C8H6FNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
• InChIKey: KRAMFLATTKXGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-isocyanato-1-methylbenzene
• IUPAC Traditional name: 4-fluoro-2-isocyanato-1-methylbenzene
• Synonyms: 4-Fluoro-2-isocyanatotoluene; 4-Fluoro-2-isocyanato-1-methylbenzene; 5-Fluoro-2-methylphenyl isocyanate 97%; 5-Fluoro-2-methylphenyl isocyanate; 5-氟-2-甲基苯基异氰酸酯

Database IDs

• CAS Number: 67191-93-9
• EC Number: 266-602-2
• MDL Number: MFCD00037072
• PubChem SID: 24871489; 162083673
• PubChem CID: 2734879

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: 14.113208 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.); 186°C
• Flash Point: 156.2 °F; 69 °C; 69°C
• Density: 1.176; 1.176 g/mL at 25 °C(lit.)
• Refractive Index: 1.515; n20/D 1.515(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 478318

Packaging
1, 5 g in glass bottle