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1-Bromo-3-fluoro-5-methylbenzene

1-Bromo-3-fluoro-5-methylbenzene structure

CAS No:
202865-83-6
Formula:
C7H6BrF
Chemical Name:
1-Bromo-3-fluoro-5-methylbenzene
Synonyms:
Benzene,1-bromo-3-fluoro-5-methyl-;1-Bromo-3-fluoro-5-methylbenzene;3-Bromo-5-fluorotoluene
Categories:
Organic Chemistry > Organic Fluorine Compound

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1-Bromo-3-fluoro-5-methylbenzene Basic Attributes

Molecular Weight：

189.02

Exact Mass：

189.02

EC Number：

1533716-785-6

DSSTox ID：

DTXSID00378433

HScode：

2903999090

Characteristics

PSA：

XLogP3：

3.1

Appearance：

Colorless Liquid

Density：

1.5±0.1 g/cm3

Boiling Point：

183.4°C at 760 mmHg

Flash Point：

67.1±16.6 °C

Refractive Index：

1.527

Vapor Pressure：

1.05mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

1993

hazard class code：

10-36/37/38-36-22

safety instructions：

16-26-36

Marks：

Xi,Xn

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

1-Bromo-3-fluoro-5-methylbenzene Use and Manufacturing

2-Bromo-6-fluoro-4-methylaniline (11.2 g, 55 mmol), diluted hydrochloric acid (28.5 mL, 6 M) and acetonitrile (300 mL) were added to a 500 mL single-neck flask, then to the mixture in flask was added dropwise slowly a solution of sodium nitrite (5.69 g, 82.4 mmol) in water (40 mL) at 0 °C. After the addition, the reaction mixture was stirred at 0 °C for 1 h, then to the flask was added a solution of potassium iodide (18.3 g, 110 mmol) in water (30 mL). After the addition, the mixture was stirred at 0 °C for 0.5 h, then stirred at rt overnight.To the reaction mixture was added saturated aqueous sodium sulfite (300 mL), and the resulting mixture was concentrated in vacuo to remove acetonitrile. The residue was extracted with ethyl acetate (100 mL x 2), and the organic layers were combined. The combined organic layers were washed with saturated brine (100 mL), dried over anhydrous sodium sulfate, and filtered. The filtrate was concentrated in vacuo. The residue was purified by silica-gel column chromatography (ethyl acetate/petroleum ether (v/v) = 1/100) to give the title compound as a white solid (13.2 g, 76percent).‘H NIVIR (400 MHz, CDC13) (ppm): 7.29 (s, 1H), 6.81 (d, J= 8.4 Hz, 1H), 2.31 (s, 3H).Compound 22b (50 mg, 177.09 mumol), Compound 16b (40mg, 0.138mmol), 1-Bromo-3-fluoro-5-methylbenzene (53mg, 0.277mmol), Pd (OAc) 2 (3mg, 0.015mmol), BINAP (19mg, 0.03mmol) and Cs2CO3 (113mg, 0.346mmol) were added to 5mL In toluene, under the protection of N2 heated to 90 for 5h.After the reaction was completed, it was filtered through celite, and the filtrate was spin-dried and separated and purified by a preparative silica gel plate (eluent system B) to obtain compound 17a (40 mg).Compound 10b (50 mg, 0.182 mmol), Compound 1d (50 mg, 213.41 mumol),

Computed Properties

Molecular Weight:189.02
XLogP3:3.1
Hydrogen Bond Acceptor Count:1
Exact Mass:187.96369
Monoisotopic Mass:187.96369
Heavy Atom Count:9
Complexity:94.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-Fluoro-5-bromotoluene

CAS No.: 202865-83-6

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1-Bromo-3-fluoro-5-methylbenzene RC06080

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CAS No.: 202865-83-6

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Latest News on 1-Bromo-3-fluoro-5-methylbenzene

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Guide of 1-Bromo-3-fluoro-5-methylbenzene

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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1-Bromo-3-fluoro-5-methylbenzene

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