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4-Chlorobutyryl chloride

4-Chlorobutyryl chloride structure

CAS No:
4635-59-0
Formula:
C4H6Cl2O
Chemical Name:
4-Chlorobutyryl chloride
Synonyms:
Butanoyl chloride,4-chloro-;Butyryl chloride,4-chloro-;4-Chlorobutanoyl chloride;γ-Chlorobutyryl chloride;4-Chlorobutyryl chloride;4-Chlorobutyroyl chloride;4-Chlorobutyric acid chloride;γ-Chlorobutyroyl chloride;4-Chlorobutanoic acid chloride;ω-Chlorobutanoyl chloride;ω-Chlorobutyryl chloride;7-Cyanoheptyl 4-chlorobutanoate;2231811-47-3
Categories:
Chemical Reagents > Organic Reagents

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Description

Clear colorless to yellow liquid

4-Chlorobutyryl chloride Basic Attributes

Molecular Weight：

141

Exact Mass：

141.00

BRN：

773860

EC Number：

225-059-1

UNII：

3663U0VKRI

DSSTox ID：

DTXSID6052114

HScode：

29159080

Characteristics

PSA：

17.1

XLogP3：

1.7

Appearance：

Clear colorless to yellow Liquid

Density：

1.2799 g/cm³ @ Temp: 20 °C

Melting Point：

-47 °C

Boiling Point：

173.5 °C

Flash Point：

163 °F

Refractive Index：

1.4605-1.4625

Water Solubility：

soluble in diethyl ether, ethanol, slightly soluble in water.soluble in ethanol

Storage Conditions：

Store below +30°C.

Vapor Pressure：

3 mm Hg ( 20 °C)

Explosive limit：

5.5-11.7%(V)

Experimental Properties：

Hydroxyl radical reaction rate constant = 1.8X10-12 cu cm/molec-sec at 25 °C /Estimated/

Safety Information

Packing level：

Hazard category：

6.1

Transport codes：

UN 3390 6.1/PG 1

wgk germany：

hazard class code：

22-23-35

safety instructions：

26-28-36/37/39-45-28A

RTECS Number：

EM1406000

Marks：

T,C

Hazard note：

Toxic/Corrosive/Moisture Sensitive

Precautionary statement(s)：

P234, P260, P264, P270, P271, P280, P284, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P320, P321, P330, P363, P390, P403+P233, P404, P405, P501

Hazard Statements：

H290

Disposal Methods：

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

GHS Classification：

|Danger|H290 (63.83%): May be corrosive to metals [Warning Corrosive to Metals]|P234, P260, P264, P270, P271, P280, P284, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P320, P321, P330, P363, P390, P403+P233, P404, P405, and P501|Aggregated GHS information provided by 141 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Non-Human Toxicity Values：

LC50 Rat inhalation 650 to 870 mg/cu m/4hr|LD50 Rat oral 1350 mg/kg bw|LD50 Rat oral 1510 mg/kg bw

Environmental Fate：

AQUATIC FATE: 4-Chlorobutyryl chloride 2,4 is expected to hydrolyze rapidly in water to form 4-chlorobutyric acid(1).

Abiotic Degradation：

4-Chlorobutyryl chloride 2,4 is expected to hydrolyze rapidly in water to form 4-chlorobutyric acid(1).

Drug Information

Antidote：

Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist respirations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Activated charcoal is not effective ... . Do not attempt to neutralize because of exothermic reaction. Cover skin burns with dry, sterile dressings after decontamination ... . /Organic acids and related compounds/|Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Early intubation, at the first sign of upper airway obstruction, may be necessary. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Organic acids and related compounds/

4-Chlorobutyryl chloride Use and Manufacturing

Methods of Manufacturing

From γ-butyrolactone by chlorination. The γ-butyrolactone and zinc chloride were stirred and heated, and reacted at 55-60°C for 1 h. Thionyl chloride was slowly added at 60°C and reacted for 2h. Increase the temperature to 80°C within 5-6h. After standing overnight, the upper supernatant was distilled at atmospheric pressure and then re-distilled once, and the fraction was collected to obtain 4-chlorobutyryl chloride.

Uses

4-Chlorobutyroyl Chloride is used in the preparation of mitosene and mitosane analogs of Mitomycin C (M371900), an antitumor antibiotic. .

Manufacturing Info：

Butanoyl chloride, 4-chloro-: ACTIVE

Computed Properties

Molecular Weight:140.99
XLogP3:1.7
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:3
Exact Mass:139.9795702
Monoisotopic Mass:139.9795702
Topological Polar Surface Area:17.1
Heavy Atom Count:7
Complexity:62.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Benzene

Zinc chloride

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