Skip to the beginning of the images gallery

Acetyl isothiocyanate - ≥97%, high purity , CAS No.13250-46-9

1 Citations

COA

Grade & Purity:

≥97%

Cas Number: 13250-46-9
Molecular Weight: 101.13
PubChem CID: 128851

In stock

Item Number

A341224

Grouped product items
SKU	Size	Availability	Price	Qty
A341224-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$49.90
A341224-5ml	5ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$141.90

a useful derivatizing reagent for C-terminal peptide sequencing

View related series

ester (85)

Basic Description

Synonyms	EN300-04690 \| DTXSID80157602 \| ethanecarbonyl isothiocyanate \| VITFJKNVGRZRKB-UHFFFAOYSA-N \| J-006183 \| ethanoyl isothiocyanate \| Acetyl isothiocyanate \| Aitc cpd \| SCHEMBL572191 \| AKOS009031352 \| Acetyl isothiocyanate, >=97.0% (GC) \| ACETylisoTHIOCYANATE
Specifications & Purity	≥97%
Storage Temp	Store at -20°C,Argon charged
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Isothiocyanates
    - Subclass Isothiocyanate acids

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Isothiocyanates
Subclass	Isothiocyanate acids
Intermediate Tree Nodes	Not available
Direct Parent	Isothiocyanate acids
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Isothiocyanate acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - 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 isothiocyanate acids. These are acidic derivatives of isothiocyanates with the general formula RC(=O)N=C=S.
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	acetyl isothiocyanate
INCHI	InChI=1S/C3H3NOS/c1-3(5)4-2-6/h1H3
InChIKey	VITFJKNVGRZRKB-UHFFFAOYSA-N
Smiles	CC(=O)N=C=S
Isomeric SMILES	CC(=O)N=C=S
UN Number	2810
Packing Group	II
Molecular Weight	101.13
Reaxy-Rn	635801
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635801&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Refractive Index	n20/D 1.532
Boil Point(°C)	132-133° C (lit.)
Molecular Weight	101.130 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	100.994 Da
Monoisotopic Mass	100.994 Da
Topological Polar Surface Area	61.500 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	103.000
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration