1-isocyanato-2-methoxy-4-nitrobenzene

• ChemBase ID: 151062
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: COc1cc(ccc1N=C=O)[N+](=O)[O-]
• Canonical SMILES: O=C=Nc1ccc(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3
• InChIKey: VOTZJLLPYYCZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-isocyanato-2-methoxy-4-nitrobenzene
• Synonyms: 2-Methoxy-4-nitrophenyl isocyanate; 2-甲氧基-4-异氰酸硝基苯

Database IDs

• CAS Number: 33484-67-2
• MDL Number: MFCD00037066
• PubChem SID: 24871452; 162245221
• PubChem CID: 3492022

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6651144
• LogD (pH = 7.4): 1.6651144
• Log P: 1.6651144
• Molar Refractivity: 48.9179 cm^3
• Polarizability: 17.169346 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116 °C(lit.)

Safety Information

• 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: 97%
• Linear Formula: CH3OC6H3(NO2)NCO

DETAILS

Sigma Aldrich - 478083

Packaging
1, 5 g in glass bottle