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1-Bromo-4-chlorobutane

1-Bromo-4-chlorobutane structure

CAS No:
6940-78-9
Formula:
C4H8BrCl
Chemical Name:
1-Bromo-4-chlorobutane
Synonyms:
Butane,1-bromo-4-chloro-;1-Bromo-4-chlorobutane;Tetramethylenechlorobromide;1-Chloro-4-bromobutane;4-Bromo-1-chlorobutane;4-Bromobutyl chloride;4-Chlorobutyl bromide;4-Chloro-1-bromobutane;NSC 60193
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

clear liquid

1-Bromo-4-chlorobutane Basic Attributes

Molecular Weight：

171.46

Exact Mass：

171.46

BRN：

1098275

EC Number：

230-089-3

UNII：

3WY7Z6MQN8

NSC Number：

60193

DSSTox ID：

DTXSID1049350

HScode：

29034980

Characteristics

PSA：

XLogP3：

2.3

Appearance：

Clear Liquid

Density：

1.488 g/cm³ @ Temp: 20 °C

Melting Point：

96-97 °C @ Solvent: Hexane, Ethyl acetate

Boiling Point：

175 °C

Flash Point：

140 °F

Refractive Index：

1.469

Water Solubility：

H2O: SLIGHTLY soluble

Storage Conditions：

Store below +30°C.

Safety Information

Packing level：

Ⅲ

Hazard category：

Transport codes：

UN 1993 3/PG 3

wgk germany：

hazard class code：

36/37/38

safety instructions：

23-24/25-37/39-26

Marks：

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (92.86%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 57 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1-Bromo-4-chlorobutane Use and Manufacturing

Methods of Manufacturing

To a solution of diisopropylamine (1.1 mL, 8.0 mmol) in THF (10 mL) was added dropwise n-butyllithium 1.6 M hexane solution (5.0 mL, 8.0 mmol) at -30°C, and the mixture was stirred at the same temperature for 30 min. Thereto was added dropwise a solution of (benzyloxy)acetic acid (0.60 g, 3.6 mmol) in THF (5 mL) at -70°C, and the mixture was stirred at the same temperature for 30 min. Further, at the same temperature, 1-bromo-3-chloropropane (3.6 mL, 36 mmol) was added, and the mixture was stirred at the same temperature for 30 min and then at room temperature for 2 hr. The reaction mixture was added to ice-cooled water, and the mixture was washed with ethyl acetate. The aqueous layer was adjusted to pH 3 - 4 with 6 M hydrochloric acid, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (hexane/ethyl acetate=100/0 - 50/50) to give the title compound as a colorless oil (0.28 g, 32percent).

Uses

Used as intermediates for medicine, spices and other organic synthesis

Manufacturing Info：

Butane, 1-bromo-4-chloro-: ACTIVE

Computed Properties

Molecular Weight:171.46
XLogP3:2.3
Rotatable Bond Count:3
Exact Mass:169.94979
Monoisotopic Mass:169.94979
Heavy Atom Count:6
Complexity:23.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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