1-isocyanato-4,5-dimethyl-2-nitrobenzene

• ChemBase ID: 145651
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: Cc1cc(c(cc1C)[N+](=O)[O-])N=C=O
• Canonical SMILES: O=C=Nc1cc(C)c(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H8N2O3/c1-6-3-8(10-5-12)9(11(13)14)4-7(6)2/h3-4H,1-2H3
• InChIKey: JWDCMBHOPBMPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4,5-dimethyl-2-nitrobenzene
• IUPAC Traditional name: 1-isocyanato-4,5-dimethyl-2-nitrobenzene
• Synonyms: 4,5-Dimethyl-2-nitrophenyl isocyanate; 4,5-二甲基-2-硝基苯异氰酸酯

Database IDs

• CAS Number: 102561-40-0
• MDL Number: MFCD00037064
• PubChem SID: 162239855; 24871590
• PubChem CID: 4075163

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8496284
• LogD (pH = 7.4): 2.8496284
• Log P: 2.8496284
• Molar Refractivity: 52.5371 cm^3
• Polarizability: 18.104961 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °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
• 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: (CH3)2C6H2(NO2)NCO

DETAILS

Sigma Aldrich - 479004

Packaging
5 g in glass bottle