2-isocyanato-1-methoxy-4-nitrobenzene

• ChemBase ID: 35896
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: [N+](=O)(c1cc(N=C=O)c(cc1)OC)[O-]
• Canonical SMILES: O=C=Nc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-4H,1H3
• InChIKey: LEJIZOMNHVTYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2-isocyanato-1-methoxy-4-nitrobenzene
• Synonyms: 2-Methoxy-5-nitrophenyl isocyanate; 2-Isocyanato-1-methoxy-4-nitrobenzene; 2-METHOXY-5-NITROPHENYL ISOCYANATE; 2-甲氧基-5-异氰酸硝基苯

Database IDs

• CAS Number: 59741-17-2
• MDL Number: MFCD00065712
• PubChem SID: 24871454; 160999203
• PubChem CID: 4167585

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: 17.16883 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

MP Biomedicals - 05216444

MP Biomedicals Rare Chemical collection