1-bromo-3-ethoxybenzene

• ChemBase ID: 145223
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: CCOc1cccc(c1)Br
• Canonical SMILES: CCOc1cccc(c1)Br
• InChI: InChI=1S/C8H9BrO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
• InChIKey: LQBMPJSTUHWGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-ethoxybenzene
• IUPAC Traditional name: 1-bromo-3-ethoxybenzene
• Synonyms: 3-Bromophenyl ethyl ether; 3-Bromophenetole; 3-Bromoethoxybenzene; 3-Bromphenyl ethyl ether; 1-bromo-3-ethoxybenzene; 3-BroMophenetole; 3-溴苯基乙基醚; 3-溴苯乙醚

Database IDs

• CAS Number: 2655-84-7
• EC Number: 220-186-9
• MDL Number: MFCD00274287
• PubChem SID: 162239433; 24868779
• PubChem CID: 75867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9411352
• LogD (pH = 7.4): 2.9411352
• Log P: 2.9411352
• Molar Refractivity: 44.8926 cm^3
• Polarizability: 17.464813 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206 °C(lit.); 231°C
• Flash Point: 182 °F; 83 °C; 83°C(182°F)
• Density: 1.41; 1.481 g/mL at 25 °C(lit.)
• Refractive Index: 1.5480; n20/D 1.548(lit.)
• Hydrophobicity(logP): 3.593

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H4OC2H5

DETAILS

Sigma Aldrich - 453250

Packaging
5, 25 mL in glass bottle