1-ethyl-4-nitrobenzene

• ChemBase ID: 109102
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
• InChIKey: RESTWAHJFMZUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-nitrobenzene
• IUPAC Traditional name: 4-ethylnitrobenzene
• Synonyms: P-ETHYLNITROBENZENE; 4-Nitroethylbenzene; 1-Ethyl-4-nitrobenzene; 对乙基硝基苯; 1-乙基-4-硝基苯

Database IDs

• CAS Number: 100-12-9
• EC Number: 202-821-1
• MDL Number: MFCD00007385
• Beilstein Number: 1862416
• PubChem SID: 162096080
• PubChem CID: 7480

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: 15.794362 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -11--8 °C
• Flash Point: 117 °C; 242.6 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

MP Biomedicals - 05209864

MP Biomedicals Rare Chemical collection