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Hexyl chloroformate

Hexyl chloroformate structure

CAS No:
6092-54-2
Formula:
C7H13ClO2
Chemical Name:
Hexyl chloroformate
Synonyms:
Carbonochloridic acid,hexyl ester;Formic acid,chloro-,hexyl ester;Hexyl alcohol,chloroformate;Hexyl chloroformate;Chloroformic acid n-hexyl ester;Hexyl chlorocarbonate;n-Hexyl chloroformate;Hexyloxycarbonyl chloride;Hexyl carbonochloridate
Categories:
Chemical Reagents > Organic Reagents

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Description

Clear colorless liquid

Hexyl chloroformate Basic Attributes

Molecular Weight：

164.63

Exact Mass：

164.63

EC Number：

228-036-4

UNII：

MU6004C2Z3

DSSTox ID：

DTXSID1064110

Color/Form：

Clear, colorless liquid /Chloroformates/

HScode：

29159000

Characteristics

PSA：

26.3

XLogP3：

3.5

Appearance：

Clear colorless Liquid

Density：

1.007 g/cm³

Boiling Point：

60-61 °C @ Press: 7 Torr

Flash Point：

61°C

Refractive Index：

1.431

Storage Conditions：

2-8°C

Vapor Pressure：

0.06 psi ( 20 °C)

Experimental Properties：

Flash point: 143 °F (61 °C)|Hydrolyze in water /Chloroformates/|Chloroformates are reactive intermediates that combine acid chloride, and ester functions. They undergo many reactions of acid chlorides, however, the rates are usually slower. Reactions of chloroformates, like other acid chlorides, proceed faster with better yields when alkali hydroxides or tertiary amines are present to react with the HCl as it forms. /Chloroformates/

Safety Information

Packing level：

Hazard category：

6.1(a)

Transport codes：

2742

wgk germany：

hazard class code：

23/24/25-34

safety instructions：

26-27-36/37/39-45

Marks：

Precautionary statement(s)：

P261-P280-P301 + P310-P305 + P351 + P338-P310

Hazard Statements：

H301 + H311 + H331-H314

GHS Classification：

|Danger|H301 (25.3%): Toxic if swallowed [Danger Acute toxicity, oral]|P260, P261, P264, P270, P271, P273, P280, P284, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P311, P312, P320, P321, P322, P330, P332+P313, P361, P362, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 166 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Impurities：

Carbon dioxide, hydrogen chloride, phosgene, and alkyl chlorides; main impurities are corresponding carbonates /Chloroformic esters/

MeSH Entry Terms：

hexyl chloroformate

Hexyl chloroformate Use and Manufacturing

Methods of Manufacturing

Prepared by the reaction of liquid anhydrous alcohol /n-hexyl alcohol/ with molar excess of dry, chlorine-free phosgene at low temperature /Alkyl chlorofomates/

Uses

Hexyl chloroformate has been used as derivatization reagent in: determination of sarcosine and N-ethylglycine in urine and urinary sediments by solid-phase micro extraction and fast GC-MS analysis determination of benzoylecgonine in urine by GC-quadrupole ion trap mass spectrometry

Formulations：

Typical specifications of commercial chloroformates: purity, 98%; phosgene, <0.1%, iron, <10 ppm; acidity as HCl, <0.1%; alcohol or phenol, <2% /Chloroformic esters/|Commercial products have concentrations of 97-99 wt% /Chloroformic esters/|97%

Manufacturing Info：

Carbonochloridic acid, hexyl ester: ACTIVE|Most chloroformate production is used captively and production figures are not available /Chloroformic esters/

Analytic Methods：

The quantitative analysis of chloroformic esters can be carried out by titration, gas chromatography, high-performance liquid chromatography (HPLC) /Chloroformic esters/

Computed Properties

Molecular Weight:164.63
XLogP3:3.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:164.0604073
Monoisotopic Mass:164.0604073
Topological Polar Surface Area:26.3
Heavy Atom Count:10
Complexity:93.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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