1-bromo-4-ethoxybenzene

• ChemBase ID: 69889
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: CCOc1ccc(cc1)Br
• Canonical SMILES: CCOc1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
• InChIKey: WVUYYXUATWMVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-ethoxybenzene
• IUPAC Traditional name: benzene, 1-bromo-4-ethoxy-
• Synonyms: 4-Bromophenyl ethyl ether; 4-Bromophenetole; 4-Bromoethoxybenzene; p-Bromophenetole; 1-Bromo-4-ethoxybenzene; 4-Bromophenetole; 4-溴苯基乙基醚; 4-溴苯乙醚

Database IDs

• CAS Number: 588-96-5
• EC Number: 209-629-7
• MDL Number: MFCD00000098
• Beilstein Number: 2042066
• Merck Index: 141428
• PubChem SID: 162035614; 24852689
• PubChem CID: 68523

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: 17.4645 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3-5°C; 4 °C(lit.); 4°C
• Boiling Point: 232-234°C; 232-234°C; 233 °C(lit.)
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Density: 1.407; 1.407 g/mL at 25 °C(lit.)
• Refractive Index: 1.551; 1.5510; n20/D 1.551(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ALOX12(239), ALOX15(246)

Product Information

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

DETAILS

Sigma Aldrich - 211443

Packaging
100 g in glass bottle