1-ethyl-2-nitrobenzene

• ChemBase ID: 109618
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CCc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3
• InChIKey: PXWYZLWEKCMTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-nitrobenzene
• IUPAC Traditional name: 2-ethylnitrobenzene
• Synonyms: o-ETHYLNITROBENZENE PRACTICAL GRADE; 2-Nitroethylbenzene; 1-Ethyl-2-nitrobenzene; 2-硝基乙基苯; 1-乙基-2-硝基苯

Database IDs

• CAS Number: 612-22-6
• EC Number: 210-299-1
• MDL Number: MFCD00024294
• Beilstein Number: 1865655
• PubChem SID: 162096286; 24886435; 24878506
• PubChem CID: 69156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.87122
• LogD (pH = 7.4): 2.87122
• Log P: 2.87122
• Molar Refractivity: 43.0249 cm^3
• Polarizability: 15.796223 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13--10 °C(lit.)
• Boiling Point: 172-174 °C/18 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.127 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.536; n20/D 1.537(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 96%
• Grade: PRACTICAL; purum
• Linear Formula: C2H5C6H4NO2

DETAILS

MP Biomedicals - 05211886

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 540986

Packaging
25 g in glass bottle