4-ethoxy-1-isocyanato-2-nitrobenzene

• ChemBase ID: 139898
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: CCOc1ccc(c(c1)[N+](=O)[O-])N=C=O
• Canonical SMILES: CCOc1ccc(c(c1)[N+](=O)[O-])N=C=O
• InChI: InChI=1S/C9H8N2O4/c1-2-15-7-3-4-8(10-6-12)9(5-7)11(13)14/h3-5H,2H2,1H3
• InChIKey: ANUZRQJHDHUGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1-isocyanato-2-nitrobenzene
• IUPAC Traditional name: 4-ethoxy-1-isocyanato-2-nitrobenzene
• Synonyms: 4-Ethoxy-2-nitrophenyl isocyanate; 4-乙氧基-2-硝基苯基异氰酸酯

Database IDs

• CAS Number: 108128-49-0
• MDL Number: MFCD03427181
• PubChem SID: 24879603; 162234145
• PubChem CID: 3649547

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0219223
• LogD (pH = 7.4): 2.0219223
• Log P: 2.0219223
• Molar Refractivity: 53.6665 cm^3
• Polarizability: 18.984997 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.)
• Flash Point: 122 °F; 50 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%
• Linear Formula: CH3CH2OC6H3(NO2)NCO

DETAILS

Sigma Aldrich - 557021

Caution
Refrigerate
Packaging
1, 5 g in glass bottle