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Methyl 3-isocyanatopropanoate - ≥97%, high purity , CAS No.50835-77-3

COA

Grade & Purity:

≥97%

Cas Number: 50835-77-3
Molecular Weight: 129.12
PubChem CID: 2769480

In stock

Item Number

M700651

Grouped product items
SKU	Size	Availability	Price
M700651-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$191.90
M700651-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$517.90
M700651-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,836.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Carboxylic acid derivatives
      - Level5 Carboxylic acid esters
        Level6 Methyl esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid esters
Direct Parent	Methyl esters
Alternative Parents	Isocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Methyl ester - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	methyl 3-isocyanatopropanoate
INCHI	InChI=1S/C5H7NO3/c1-9-5(8)2-3-6-4-7/h2-3H2,1H3
InChIKey	QLTHBWIACSBXPR-UHFFFAOYSA-N
Smiles	COC(=O)CCN=C=O
Isomeric SMILES	COC(=O)CCN=C=O
PubChem CID	2769480
Molecular Weight	129.12

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	129.110 g/mol
XLogP3	0.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	129.043 Da
Monoisotopic Mass	129.043 Da
Topological Polar Surface Area	55.700 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	137.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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