1-isocyanato-4-methoxy-2-nitrobenzene

• ChemBase ID: 147443
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: COc1ccc(c(c1)[N+](=O)[O-])N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C8H6N2O4/c1-14-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3
• InChIKey: FSQHKLWMIIFYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117162-85-3
• MDL Number: MFCD01863696
• PubChem SID: 162241631; 24873601
• PubChem CID: 4428210

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: 17.170488 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82 °C(lit.)

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

DETAILS

Sigma Aldrich - 512036

Packaging
10 g in glass bottle