1,3,5-trimethyl-2-nitrobenzene

• ChemBase ID: 107650
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: Cc1cc(C)c(c(C)c1)[N+](=O)[O-]
• Canonical SMILES: Cc1cc(C)cc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
• InChIKey: SCEKDQTVGHRSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-2-nitrobenzene
• IUPAC Traditional name: 1,3,5-trimethyl-2-nitrobenzene
• Synonyms: 1,3,5-Trimethyl-2-nitrobenzene; 2-Nitromesitylene; NITROMESITYLENE; 1,3,5-三甲基-2-硝基苯; 2-硝基间三甲苯

Database IDs

• CAS Number: 603-71-4
• EC Number: 210-054-9
• MDL Number: MFCD00007170
• PubChem SID: 162094090
• PubChem CID: 69051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.453494
• LogD (pH = 7.4): 3.453494
• Log P: 3.453494
• Molar Refractivity: 48.5063 cm^3
• Polarizability: 17.484648 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °C(lit.)
• Boiling Point: 255 °C(lit.)
• Flash Point: 186.8 °F; 86 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-26-36/37/39
• 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, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 99%
• Linear Formula: (CH3)3C6H2NO2