HEXYL CHLOROFORMATE

Iupac Name：hexyl carbonochloridate

Molecular Weight：164.629

Modify Date.: 2022-11-29 08:13

Introduction: 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 HEXYL CHLOROFORMATESupplier View more+

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1. Names and Identifiers

1.1 Name: HEXYL CHLOROFORMATE
1.2 Synonyms: Carbonochloridic acid, hexyl ester carbonochloridicacid,hexylester CHLOROFORMIC ACID HEXYL ESTER CHLOROFORMIC ACID N-HEXYL ESTER chloro-formicacihexylester EINECS 228-036-4 Formic acid, chloro-, hexyl ester Hexyl carbonochloridate Hexyl chlorocarbonate MFCD00000651 N-HEXYL CHLOROFORMATE N-HEXYLCHLOROFOMATE

1.3 CAS No.: 6092-54-2

1.4 CID: 22466

1.5 EINECS(EC#): 228-036-4

1.6 Molecular Formula: C7H13ClO2 (isomer)

1.7 Inchi: InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3

1.8 InChkey: KIWBRXCOTCXSSZ-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCOC(=O)Cl

1.10 Isomers Smiles: CCCCCCOC(=O)Cl

2. Properties

2.1 Density: 1,01

2.1 Boiling point: 60℃ (7 torr)

2.1 Refractive index: n20/D 1.424(lit.)

2.1 Flash Point: 61°C

2.1 Precise Quality: 164.06000

2.1 PSA: 26.30000

2.1 logP: 2.94210

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

2.2 Appearance: Clear colorless Liquid

2.3 Storage: 2-8°C

2.4 Chemical Properties: Clear colorless liquid

2.5 Color/Form: Clear, colorless liquid /Chloroformates/

2.6 Spectral Properties: Index of refraction: 1.4240 @ 20 Deg C/D

2.7 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 61 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H301 (42.62%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (42.62%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H314 (93.44%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H330 (57.38%): Fatal if inhaled [Danger Acute toxicity, inhalation]
H331 (42.62%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H411 (49.18%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
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, P361, P363, P391, P403+P233, P405, and P501

3.2 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/

3.3 Usage: 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 HEXYL CHLOROFORMATESupplier

4. Safety and Handling

4.1 Symbol: GHS05, GHS06

4.1 Hazard Codes: T

4.1 Signal Word: Danger

4.1 Risk Statements: R23/24/25

4.1 Safety Statements: S26;S27;S45;S36;S37;S39

4.1 Packing Group: II

4.1 Hazard Class: 6.1(a)

4.1 Hazard Declaration: H301 + H311 + H331-H314

4.1 RIDADR: 2742

4.1 Caution Statement: P261-P280-P301 + P310-P305 + P351 + P338-P310

4.1 Formulations/Preparations: Typical specifications of commercial chloroformates: purity, 98%; phosgene,
Commercial products have concentrations of 97-99 wt% /Chloroformic esters/
97%

4.2 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H315 Causes skin irritation H318 Causes serious eye damage H330 Fatal if inhaled H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection. P273 Avoid release to the environment.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P320 Specific treatment is urgent (see ... on this label).
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

6092-54-2Total: 3 Synthesis Route

75-44-5 17 Suppliers

111-27-3 216 Suppliers

6092-54-2 107 Suppliers

Literatures:
Bulletin de la Societe Chimique de France, , vol. <5>3, p. 1065
Yield: null

111-27-3 216 Suppliers

503-38-8 29 Suppliers

6092-54-2 107 Suppliers

Literatures:
Journal of the Chinese Chemical Society, , vol. 47, # 1 p. 271 - 274
Yield: null

32315-10-9 149 Suppliers

111-27-3 216 Suppliers

6092-54-2 107 Suppliers

Literatures:
Pharmaceutical Research, , vol. 21, # 6 p. 940 - 946
Yield: null

8. Precursor and Product

precursor:

503-38-8

111-27-3

75-44-5

32315-10-9

product :

872728-81-9

20633-11-8

60075-77-6

60075-68-5

7461-26-9

6280-25-7

5555-81-7

60102-22-9

592-70-1

60075-91-4

9. Other Information

9.0 Chemical Properties: Clear colorless liquid

9.1 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

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

9.3 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/

9.4 Mesh Entry Terms: hexyl chloroformate

9.5 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%

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

10. Computational chemical data

Molecular Weight: 164.629g/mol
Molecular Formula: C₇H₁₃ClO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 164.0604073
Monoisotopic Mass: 164.0604073
Complexity: 93.6
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAACACggAICCAAABAAIAAAICAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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