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2-Bromo-4-fluorotoluene

2-Bromo-4-fluorotoluene structure

CAS No:
1422-53-3
Formula:
C7H6BrF
Chemical Name:
2-Bromo-4-fluorotoluene
Synonyms:
Benzene,2-bromo-4-fluoro-1-methyl-;Toluene,2-bromo-4-fluoro-;2-Bromo-4-fluoro-1-methylbenzene;4-Fluoro-2-bromotoluene;2-Bromo-4-fluorotoluene;1-Bromo-2-methyl-5-fluorobenzene;1-Bromo-3-fluoro-6-methylbenzene
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

colorless to light yellow liquid

2-Bromo-4-fluorotoluene Basic Attributes

Molecular Weight：

189.02

Exact Mass：

189.02

BRN：

1859038

EC Number：

215-830-0

DSSTox ID：

DTXSID70161970

HScode：

29039990

Characteristics

PSA：

XLogP3：

3.1

Appearance：

Colorless or Yellowish liquid

Density：

1.526 g/mL at 25 °C(lit.)

Boiling Point：

170-172 °C

Flash Point：

148 °F

Refractive Index：

n 20/D 1.528(lit.)

Storage Conditions：

Room temperature.

Vapor Pressure：

1.23mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

UN 2810

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36/37/39-37/39

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Has not been fully evaluated.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

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 47 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Bromo-4-fluorotoluene Use and Manufacturing

Methods of Manufacturing

To 2-bromo-4-fluoro-1-methylbenzene (6.0 g, 31 .9 mmol, commercial source: Combi-Blocks), Chlorosulfonic acid (6.5 g, 55 mmol, commercial source: Avra) was added dropwise at 0 C. This reaction mixture was stirred at rt for 5 h. Upon completion, the reaction mixture was quenched in ice-water (60 mL) and extracted with ethyl acetate (3x50 mL). The combined organic solution was washed with sat. NaHCC>3 (20 mL). The organic phase was dried over anhydrous Na2S04, filtered and the filtrate was concentrated under reduced pressure to afford 4-bromo-2-fluoro-5- methylbenzene-1-sulfonyl chloride (7 g, crude). The compound was used without further purification.300 mL dry THF was charged to an oven dried 1000 mL three neck RBF fitted with two septa and a nitrogen inlet. A solution of diisopropylamine (20.0 ml, 142 mmol) in THF (300 mL) was in an ice/water bath. n-butyllithium (45 ml, 113 mmol) solution was added slowly and stirred at 0 C. for an additional 15 minutes before cooling in an iPrOH/CO2 bath. 2-bromo-4-fluoro-1-methylbenzene (12 ml, 97 mmol) was added slowly over 10 minutes and stirred cold for 1 hour before carbon dioxide was bubbled through the mixture. After 20 minutes bubbling while cold, the reaction was allowed to warm to room temperature while still bubbling, after which 100 mL of water was added. The organic layer was extracted with 3×100 mL 0.1M aq. NaOH. Combined water layers were washed with EtOAc and acidified to pH 1 with 6M HCl. Extraction with EtOAc, drying and condensation under reduced pressure afforded 19.24 g (85%) of the (14).

Uses

Used as pharmaceutical intermediate

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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