1-(2-bromoethyl)-2-nitrobenzene

• ChemBase ID: 15926
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1ccc(c(c1)CCBr)[N+](=O)[O-]
• Canonical SMILES: BrCCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5-6H2
• InChIKey: SJLIPOVZERLCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16793-89-8
• MDL Number: MFCD06800159
• PubChem SID: 160979233
• PubChem CID: 12363878

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: 50.9881 cm^3
• Polarizability: 18.622759 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C
• Boiling Point: 127-130 °C/1 mmHg

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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: 97%
• Empirical Formula (Hill Notation): C8H8BrNO2

DETAILS

Sigma Aldrich - 691992

Packaging
5 g in glass bottle
Application
Reactant for:
• Reduction at carbon cathodes1
• N-(ureidoalkyl)benzylpiperidines as CCR3 receptors antagonists2