1-fluoro-2-isocyanato-4-nitrobenzene

• ChemBase ID: 96355
• Molecular Formular: C7H3FN2O3
• Molecular Mass: 182.1087232
• Monoisotopic Mass: 182.01277019
• SMILES: [N+](=O)(c1ccc(c(c1)N=C=O)F)[O-]
• Canonical SMILES: O=C=Nc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3FN2O3/c8-6-2-1-5(10(12)13)3-7(6)9-4-11/h1-3H
• InChIKey: XCDYDLFUPMSLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-isocyanato-4-nitrobenzene
• IUPAC Traditional name: 1-fluoro-2-isocyanato-4-nitrobenzene
• Synonyms: 2-Fluoro-5-nitrophenyl isocyanate; 2-fluoro-5-nitrophenyl isocyanate; 2-氟-5-异氰酸硝基苯

Database IDs

• CAS Number: 68622-14-0
• MDL Number: MFCD00014708
• PubChem SID: 162083004; 24871491
• PubChem CID: 144307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9654876
• LogD (pH = 7.4): 1.9654876
• Log P: 1.9654876
• Molar Refractivity: 42.6711 cm^3
• Polarizability: 14.449541 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C; 50-55 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Toxic/Irritant
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: FC6H3(NO2)NCO

DETAILS

Sigma Aldrich - 478326

Packaging
1, 5 g in glass bottle