METHYL 3-ISOCYANATOBENZOATE

CAS

41221-47-0

Catalog Number

ACM41221470

Category

Other Products

Molecular Weight

177.16

Molecular Formula

C9H7NO3

MSDS COA Spec Sheet

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Specification

Synonyms

Methyl 3-isocyanatobenzoate, 478997_ALDRICH, ZINC00152308, ALBB-003024, CID2733366, AC 31920, 41221-47-0

IUPAC Name

methyl 3-isocyanatobenzoate

Canonical SMILES

COC(=O)C1=CC(=CC=C1)N=C=O

InChI Key

WBGWGERFPSYHDT-UHFFFAOYSA-N

Boiling Point

271.4ºC at 760 mmHg

Melting Point

35-38ºC(lit.)

Flash Point

>230 °F

Density

1.15g/cm³

Appearance

OFF-WHITE TO LIGHT BROWN CRYSTALLINE SOLID

Exact Mass

177.04300

Hazard Statements

Xi: Irritant;

H-Bond Acceptor

H-Bond Donor

Packing Group

III

Safety Description

36/37

WGK Germany

Upstream Synthesis Route 1

75-44-5
4518-10-9

41221-47-0

Reference: [1]Walpole; Ko; Brown; Beattie; Campbell; Dickenson; Ewan; Hughes; Lemaire; Lerpiniere; Patel; Urban
[Journal of Medicinal Chemistry, 1998, vol. 41, # 17, p. 3159 - 3173]
[2]Current Patent Assignee: DUPONT DE NEMOURS INC - US2680730, 1950, A

Downstream Synthesis Route 1

131450-42-5
41221-47-0

131450-03-8

Reference: [1]Shiosaki; Lin; Kopecka; Tufano; Bianchi; Miller; Witte; Nadzan
[Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2837 - 2842]
Shiosaki; Chun Wel Lin; Kopecka; Bianchi; Miller; Stashko; Witte
[Journal of Medicinal Chemistry, 1997, vol. 40, # 7, p. 1169 - 1172]

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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