CAS
41220-29-5 Purity
>98.0%(LC)(T)
41220-29-5 Purity
>98.0%(LC)(T)
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METHYL 3-ISOCYANATOBENZOATE
CAS
41221-47-0
Catalog Number
ACM41221470
Category
Other Products
Molecular Weight
177.16
Molecular Formula
C9H7NO3
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- Product Description
- Case Study
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- Synthetic Use
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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
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
4
H-Bond Donor
0
Packing Group
III
Safety Description
36/37
WGK Germany
3
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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