1-fluoro-4-isocyanato-2-nitrobenzene

• ChemBase ID: 149566
• Molecular Formular: C7H3FN2O3
• Molecular Mass: 182.1087232
• Monoisotopic Mass: 182.01277019
• SMILES: c1cc(c(cc1N=C=O)[N+](=O)[O-])F
• Canonical SMILES: O=C=Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H3FN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H
• InChIKey: KCHOHFPMTUPOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-isocyanato-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4-isocyanato-2-nitrobenzene
• Synonyms: 4-Fluoro-3-nitrophenyl isocyanate; 4-氟-3-硝基苯异氰酸酯

Database IDs

• CAS Number: 65303-82-4
• MDL Number: MFCD00007055
• PubChem SID: 162243731; 24855652
• PubChem CID: 144117

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: 14.449477 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-28 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.455 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5684(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37
• Safety Statements: 23-26-28-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-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

Product Information

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

DETAILS

Sigma Aldrich - 258636

Packaging
1 g in glass bottle