1,2,4-trimethyl-5-nitrobenzene

• ChemBase ID: 148457
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: Cc1cc(c(cc1C)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(cc1C)C
• InChI: InChI=1S/C9H11NO2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3
• InChIKey: WILMQVBUVCETSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethyl-5-nitrobenzene
• IUPAC Traditional name: 1,3,4-trimethyl-6-nitrobenzene
• Synonyms: 1,2,4-Trimethyl-5-nitrobenzene; 5-Nitropseudocumene; 1,2,4-三甲基-5-硝基苯; 5-硝基假枯烯

Database IDs

• CAS Number: 610-91-3
• EC Number: 210-238-9
• MDL Number: MFCD00024272
• PubChem SID: 162242632; 24848223
• PubChem CID: 69130

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: 17.482502 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72 °C(lit.)
• Boiling Point: 265 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 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: 99%
• Linear Formula: (CH3)3C6H2NO2

DETAILS

Sigma Aldrich - 137898

Packaging
25 g in glass bottle