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245682

Sigma-Aldrich

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
Beilstein:
742445
EC Number:
220-822-5
MDL number:
MFCD00002016
UNSPSC Code:
12352100
PubChem Substance ID:
24854750
NACRES:
NA.22

Assay

99%

form

liquid

refractive index

n20/D 1.559 (lit.)

bp

113-114 °C/43 mmHg (lit.)

mp

−4 °C (lit.)

density

1.26 g/mL at 25 °C (lit.)

SMILES string

Clc1cccc(c1)N=C=O

InChI

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

InChI key

HHIRBXHEYVDUAM-UHFFFAOYSA-N

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Application

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

Signal Word

Danger

Hazard Statements

H314,H317,H330,H410

Hazard Classifications

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

Storage Class Code

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

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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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