2-isocyanato-3,4-dimethyl-1-nitrobenzene

• ChemBase ID: 147185
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: Cc1ccc(c(c1C)N=C=O)[N+](=O)[O-]
• Canonical SMILES: O=C=Nc1c(ccc(c1C)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c1-6-3-4-8(11(13)14)9(7(6)2)10-5-12/h3-4H,1-2H3
• InChIKey: GCYYCDNYQBZIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-3,4-dimethyl-1-nitrobenzene
• IUPAC Traditional name: 2-isocyanato-3,4-dimethyl-1-nitrobenzene
• Synonyms: 2,3-Dimethyl-6-nitrophenyl isocyanate; 2,3-二甲基-6-硝基苯基异氰酸酯

Database IDs

• CAS Number: 302912-25-0
• MDL Number: MFCD01863697
• PubChem SID: 162241376; 24873603
• PubChem CID: 3372377

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: 18.106312 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °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: (CH3)2C6H2(NO2)NCO

DETAILS

Sigma Aldrich - 512044

Packaging
5 g in glass bottle