2-fluoro-4-isocyanato-1-methylbenzene

• ChemBase ID: 97045
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N(=C=O)c1cc(c(cc1)C)F
• 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: 3-Fluoro-4-methylphenyl isocyanate 97%

Database IDs

• CAS Number: 102561-42-2
• MDL Number: MFCD00037071
• PubChem SID: 162083672
• 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
• Flash Point: 79°C
• Density: 1.175
• Refractive Index: 1.516

Safety Information

• Storage Warning: Irritant