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Merck
CN

245682

3-Chlorophenyl isocyanate

99%

Synonym(s):

3-Isocyanato chlorobenzene

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About This Item

Linear Formula:
ClC6H4NCO
CAS Number:
2909-38-8
Molecular Weight:
153.57
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24854750
EC Number:
220-822-5
Beilstein/REAXYS Number:
742445
MDL number:
MFCD00002016
Assay:
99%
Form:
liquid

Key Documents

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InChI key

HHIRBXHEYVDUAM-UHFFFAOYSA-N

InChI

1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

SMILES string

Clc1cccc(c1)N=C=O

assay

99%

form

liquid

Quality Level

100

bp

113-114 °C/43 mmHg (lit.)

mp

−4 °C (lit.)

density

1.26 g/mL at 25 °C (lit.)

functional group

chloro, isocyanate

Related Categories

Application

3-Chlorophenyl isocyanate (3-isocyanato chlorobenzene) was used in the preparation of cis-4-[N-(3-chlorophenyl)carbamoloxyl]-2-butenyl-trimethylammoniumiodide.

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Danger

Hazard Classifications

Acute Tox. 1 Inhalation - Aquatic Acute 1 - Aquatic Chronic 1 - Eye Dam. 1 - Skin Corr. 1C - Skin Sens. 1A

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 2

flash_point_f

179.6 °F - closed cup

flash_point_c

82 °C - closed cup

ppe

Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKBL7099V
S38528V
09918DH
10308TE
S38528

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Stereochemical analogs of a muscarinic, ganglionic stimulant. cis- and trans-4-(N-(3-chlorophenyl)carbamoyloxy)-2-butenyltrimethylammonium iodides.
W L Nelson et al.
Journal of medicinal chemistry, 16(5), 506-510 (1973-05-01)

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