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Methyl 2-isothiocyanatoacetate - 98%, high purity , CAS No.21055-37-8

COA

Grade & Purity:

≥98%

Cas Number: 21055-37-8
Molecular Weight: 131.15
MDL number: MFCD00041119
PubChem CID: 140795

In stock

Item Number

M300564

Grouped product items
SKU	Size	Availability	Price	Qty
M300564-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$167.90
M300564-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$558.90

Discover Methyl 2-isothiocyanatoacetate by Aladdin Scientific in 98% for only $167.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	Methyl 2-isothiocyanatoacetate \| 21055-37-8 \| Methyl isothiocyanatoacetate \| METHYL2-ISOTHIOCYANATOACETATE \| Acetic acid, 2-isothiocyanato-, methyl ester \| Acetic acid, isothiocyanato-, methyl ester \| Propargyl benzene sulphonate \| methyl-2-isothiocyanatoacetate \| Methyl
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Alpha amino acid esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Alpha amino acid esters
Alternative Parents	Methyl esters Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-amino acid ester - Methyl ester - Carboxylic acid ester - Isothiocyanate - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
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 2-isothiocyanatoacetate
INCHI	InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3
InChIKey	GOWGDPFDGIPFIK-UHFFFAOYSA-N
Smiles	COC(=O)CN=C=S
Isomeric SMILES	COC(=O)CN=C=S
Molecular Weight	131.15
Reaxy-Rn	2074764
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2074764&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	138/35mm
Molecular Weight	131.160 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	131.004 Da
Monoisotopic Mass	131.004 Da
Topological Polar Surface Area	70.800 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	128.000
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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