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1-Bromo-3-fluorobenzene

1-Bromo-3-fluorobenzene structure

CAS No:
1073-06-9
Formula:
C6H4BrF
Chemical Name:
1-Bromo-3-fluorobenzene
Synonyms:
Benzene,1-bromo-3-fluoro-;1-Bromo-3-fluorobenzene;1-Fluoro-3-bromobenzene;m-Bromofluorobenzene;m-Fluorobromobenzene;m-Fluorophenyl bromide;3-Bromofluorobenzene;3-Fluorobromobenzene;3-Fluorophenyl bromide;3-Fluoro-1-bromobenzene;m-Bromofluorobenzene;3-Bromo-1-fluorobenzene;NSC 10267
Categories:
Agrochemicals > Pesticide Intermediates

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Description

Clearcolourlesstolightyellowliqui

1-Bromo-3-fluorobenzene Basic Attributes

Molecular Weight：

175

Exact Mass：

175.00

EC Number：

214-023-0

NSC Number：

10267

DSSTox ID：

DTXSID9061461

HScode：

29036990

Characteristics

PSA：

XLogP3：

3.2

Appearance：

clear colourless tolight yellow liquid

Density：

1.5862 g/cm³ @ Temp: 25.00 °C

Melting Point：

-8°C

Boiling Point：

150 °C

Flash Point：

102 °F

Refractive Index：

n 20/D 1.526(lit.)

Water Solubility：

H2O: 0.4g/l

Storage Conditions：

Flammables area

Vapor Pressure：

5.65mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1993 3/PG 3

wgk germany：

hazard class code：

safety instructions：

26-36-37/39-16

RTECS Number：

DA1225000

Marks：

Xn,F,Xi

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H226-H302-H315-H319

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P312, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 78 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1-bromo-3-fluorobenzene

1-Bromo-3-fluorobenzene Use and Manufacturing

Methods of Manufacturing

General procedure: A mixture of diaryliodonium salt (0.5 mmol), cuproushalide (0.75 mmol) and CH3CN (1mL) was taken in a 10mL reaction tube and heated at 80°C temperature for 2 hoursunder vigorous stirring. After completion of the reaction(observed on TLC or GC) the reaction mass was cooled toroom temperature, and 5 ml of water was added. The mixturewas stirred for 10 mins, the product was extracted with ethylacetate (3 * 10mL). The organic layer was washed withwater and dried over anhydrous sodium sulphate. Solventwas evaporated under reduced pressure to obtain the product.The crude product was purified on silica gel column by usingpetroleum ether and ethyl acetate as solvents to obtain thepure product. The obtained product was analyzed by 1HNMR, 13C NMR.General procedure: A FEP or PFA reactor equipped with a Teflon-lined magnetic stir bar and connected to a gas-washing bottle was charged with substituted benzene (0.95–1.10 mmol), 1, 1, 1, 3, 3-pentafluorobutane (1–2 mL per mmol of C6H5R), and BF3 · Et2O (1.3–1.5 mmol per mmol of C6H5R). The mixture was stirred for 10–15 min at 0–5°C (ice bath), and XeF2 (1.2–1.3 mmol per mmol of C6H5R) was added in portions. After addition of each portion, the mixture was stirred for 3–5 min at 22–25°C and cooled again. When the addition was complete the dark solution was stirred for 15–30 min at 22–25°C, 10percent aqueous KHCO3 was added, and the upper organic layer was separated, passed through a short column charged with silica gel (40–60 μm), and dried over MgSO4. The solution was analyzed by 19F NMR and GC/MS. The main products are given in table, and the others are listed below (GC/MS data).

Uses

Intermediates of Liquid Crystals

Manufacturing Info：

Benzene, 1-bromo-3-fluoro-: ACTIVE

Computed Properties

Molecular Weight:175.00
XLogP3:3.2
Hydrogen Bond Acceptor Count:1
Exact Mass:173.94804
Monoisotopic Mass:173.94804
Heavy Atom Count:8
Complexity:74.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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