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4-Bromophenetole

4-Bromophenetole structure

CAS No:
588-96-5
Formula:
C8H9BrO
Chemical Name:
4-Bromophenetole
Synonyms:
Benzene,1-bromo-4-ethoxy-;Phenetole,p-bromo-;1-Bromo-4-ethoxybenzene;p-Bromophenetole;p-Bromophenol ethyl ether;p-Ethoxybromobenzene;p-Ethoxyphenyl bromide;4-Bromophenetole;p-Bromoethoxybenzene;4-Ethoxyphenyl bromide;Ethyl 4-bromophenyl ether;4-Bromoethoxybenzene;4-Bromophenyl ethyl ether;4-Ethoxybromobenzene;NSC 8053
Categories:
Agrochemicals > Pesticide Intermediates

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Description

CLEAR COLOURLESS TO YELLOWISH LIQUID

4-Bromophenetole is a non-irritant used to verify ocular irritability tests.

4-Bromophenetole Basic Attributes

Molecular Weight：

201.063

Exact Mass：

201.06

EC Number：

209-629-7

UNII：

T0L17BX1WR

NSC Number：

8053

DSSTox ID：

DTXSID6060426

HScode：

2909309090

Characteristics

PSA：

9.2

XLogP3：

2.9

Appearance：

colorless to dark tan liquid.

Density：

1.4±0.1 g/cm3

Melting Point：

4 °C

Boiling Point：

231 °C

Flash Point：

103.3±0.0 °C

Refractive Index：

1.532

Storage Conditions：

Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Peroxide Forming Chemical：

p-Bromophenetole|D: Other compounds that may form peroxides|no amount of peroxides found in new commerically available containers|Kelly

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S24/25

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 35 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Bromophenetole Use and Manufacturing

Methods of Manufacturing

Step 1: Synthesis of l-bromo-4-ethoxybenzene: Potassium carbonate (118 g) was added to a solution of 4-bromophenol (50 g) in acetone (250 ml) and allowed to stir at room temperature for about 30 minutes then ethyl iodide (67.6 g) was added drop wise. The reaction mixture was refluxed for about 10 hours and completion of reaction was confirmed by TLC. The reaction mixture was filtered and acetone was removed over rotary evaporator. The residue was dissolved in ethyl acetate and washed with water and brine solution, dried over anhydrous NaGeneral procedure for Compound 1: To a solution of 4-bromo phenol (5.0, 0.0289 moles, 1 eq) in DMF (50 mL), potassium carbonate (9.970 g, 0.0722 moles, 2.5 eq) was added followed by the addition of ethyl iodide (4.70 ml, 0.0578 moles, 2 eq) and stirred for overnight. The progress of the reaction was monitored by TLC. After completion of starting material, the reaction mixture was quenched with water (25 mL) and extracted with ethylacetate (2.x.50 mL). The combined organic layers were washed with brine (40 ml) solution. Ethylacetate layer was dried over NaGeneral procedure: A mixture of substrate (1 mmol), CuBrSulfonimidate 1 (299 mg, 1.04 mmol) and 4-bromophenol (129 mg, 0.746 mmol) were added to a magnetically stirred round-bottom flask fitted with a septum. Anhydrous CH

Manufacturing Info：

Benzene, 1-bromo-4-ethoxy-: ACTIVE

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Van Den Dool and Kratz RI, non-polar column, temperature ramp	Capillary	OV-1	1244.0		temperature ramp	8. K/min; T_start: 35. C; T_end: 300. C	Gautzsch, R.Zinn, P.Use of incremental models to estimate the retention indexes of aromatic compoundsChromatographia1996, 43, 3/4, 163-176.

Computed Properties

Molecular Weight:201.06
XLogP3:2.9
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:199.98368
Monoisotopic Mass:199.98368
Topological Polar Surface Area:9.2
Heavy Atom Count:10
Complexity:87.3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

38751-57-4

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