4-fluoro-1-isocyanato-2-nitrobenzene

• ChemBase ID: 150366
• Molecular Formular: C7H3FN2O3
• Molecular Mass: 182.1087232
• Monoisotopic Mass: 182.01277019
• SMILES: c1cc(c(cc1F)[N+](=O)[O-])N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H3FN2O3/c8-5-1-2-6(9-4-11)7(3-5)10(12)13/h1-3H
• InChIKey: CPPNERLQTDSECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 190774-51-7
• MDL Number: MFCD00673051
• PubChem SID: 24873022; 162244527
• PubChem CID: 2733378

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: 14.45256 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: FC6H3(NO2)NCO

DETAILS

Sigma Aldrich - 496235

Packaging
1 g in glass bottle