1-(2-bromoethyl)-4-nitrobenzene

• ChemBase ID: 69422
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(Cc1ccc(cc1)[N+](=O)[O-])Br
• Canonical SMILES: BrCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
• InChIKey: NTURQZFFJDCTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-nitrobenzene
• IUPAC Traditional name: PHENETHYLBROMIDE4nitro
• Synonyms: 4-Nitrophenylethyl bromide; 4-Nitrophenethyl bromide; 1-(2-Bromoethyl)-4-nitrobenzene; 2-(4-Nitrophenyl)ethyl bromide; 4-Nitrophenethyl bromide; 1-(2-bromoethyl)-4-nitrobenzene; 4-Nitrophenethyl bromide; 1-(2-Bromoethyl)-4-nitrobenzene; 4-NitrophenethylbroMide; 1-(2-溴乙基)-4-硝基苯; 2-(4-硝基苯基)乙基溴; 4-硝基苯乙基溴; 1-(2-溴乙基)4-硝基苯

Database IDs

• CAS Number: 5339-26-4
• EC Number: 226-271-7
• MDL Number: MFCD00007386
• Beilstein Number: 1909321
• PubChem SID: 162035148; 24886592; 24847197
• PubChem CID: 79266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9746284
• LogD (pH = 7.4): 2.9746284
• Log P: 2.9746284
• Molar Refractivity: 49.9839 cm^3
• Polarizability: 18.62106 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to light yellow crystal
• Melting Point: 67 - 69°C; 67-69 °C; 67-69 °C(lit.); 67-69°C; 67-69°C; 67-71°C
• Boiling Point: 116°C/0.2mm
• Hydrophobicity(logP): 2.766

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: O2NC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 115053

Packaging
5, 25 g in glass bottle