1-fluoro-4-isocyanato-2-nitrobenzene

• ChemBase ID: 97108
• Molecular Formular: C7H3FN2O3
• Molecular Mass: 182.1087232
• Monoisotopic Mass: 182.01277019
• SMILES: Fc1ccc(cc1[N+](=O)[O-])N=C=O
• 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: 2-Fluoro-5-isocyanatonitrobenzene; 4-Fluoro-3-nitrophenyl isocyanate

Database IDs

• CAS Number: 65303-82-4
• MDL Number: MFCD00007055
• PubChem SID: 162083729
• 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
• Flash Point: 113°C
• Density: 1.455

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon