1-methyl-2-nitro-4-(propan-2-yl)benzene

• ChemBase ID: 147728
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: Cc1ccc(cc1[N+](=O)[O-])C(C)C
• Canonical SMILES: CC(c1ccc(c(c1)[N+](=O)[O-])C)C
• InChI: InChI=1S/C10H13NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3
• InChIKey: DRKFWQDBPGTSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-nitro-4-(propan-2-yl)benzene
• IUPAC Traditional name: 4-isopropyl-1-methyl-2-nitrobenzene
• Synonyms: 2-Nitro-p-cymene; 4-Isopropyl-1-methyl-2-nitrobenzene; 2-硝基对异丙基甲苯

Database IDs

• CAS Number: 943-15-7
• EC Number: 213-397-2
• MDL Number: MFCD00007176
• PubChem SID: 24848814; 162241912
• PubChem CID: 70340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6716607
• LogD (pH = 7.4): 3.6716607
• Log P: 3.6716607
• Molar Refractivity: 51.6105 cm^3
• Polarizability: 19.395405 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.528(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 90%; 95+%
• Grade: technical grade
• Impurities: 7% 3-nitro-p-cymene
• Linear Formula: 1-(CH3)C6H3(NO2)CH(CH3)2

DETAILS

Sigma Aldrich - 147311

Packaging
5, 25 g in glass bottle