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Hexyl isocyanate

Hexyl isocyanate structure

CAS No:
2525-62-4
Formula:
C7H13NO
Chemical Name:
Hexyl isocyanate
Synonyms:
Hexane,1-isocyanato-;Isocyanic acid,hexyl ester;1-Isocyanatohexane;Hexyl isocyanate;1-Hexyl isocyanate;n-Hexyl isocyanate;409316-51-4
Categories:
Chemical Reagents > Organic Reagents

Description

colorless to slightly yellow liquid

Hexyl isocyanate is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has a role as an immunomodulator and an allergen.

Hexyl isocyanate Basic Attributes

Molecular Weight：

127.18

Exact Mass：

127.18

EC Number：

219-763-8

DSSTox ID：

DTXSID8062492

HScode：

2929109000

Characteristics

PSA：

29.4

XLogP3：

1.90250

Appearance：

Colorless to slightly yellow Liquid

Density：

0.873 g/mL at 25 °C(lit.)

Boiling Point：

162.5-164 °C

Flash Point：

140 °F

Refractive Index：

n20/D 1.421(lit.)

Water Solubility：

Decomposes in water

Storage Conditions：

Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a cool, dry place. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances

Vapor Pressure：

5.95mmHg at 25°C

Safety Information

Packing level：

Hazard category：

6.1(a)

Transport codes：

UN 3080 6.1/PG 2

wgk germany：

hazard class code：

10-20/21/22-42-36/37/38

safety instructions：

23-36/37-37/39-26

Marks：

Xn,Xi

Stability/Shelf Life：

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

Precautionary statement(s)：

P261-P280-P342 + P311

Hazard Statements：

H226-H302-H312-H317-H332-H334

GHS Classification：

|Danger|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P272, P280, P285, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P304+P341, P312, P321, P322, P330, P333+P313, P342+P311, P363, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hexyl isocyanate Use and Manufacturing

Methods of Manufacturing

Prepared by the reaction of N-formylhexylamine with quinoline and bromine.

Uses

Used as organic intermediate

Manufacturing Info：

Hexane, 1-isocyanato-: ACTIVE

Computed Properties

Molecular Weight:127.18
XLogP3:3.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:127.099714038
Monoisotopic Mass:127.099714038
Topological Polar Surface Area:29.4
Heavy Atom Count:9
Complexity:95.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Methanol

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CAS No.: 2525-62-4

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Content: 99.9%

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