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1H-Indole-2-carboxylic acid， 6-chloro-3-formyl-， ethyl ester - ≥95%, high purity , CAS No.586336-88-1

COA

Grade & Purity:

≥95%

Cas Number: 586336-88-1
Molecular Weight: 251.6657
MDL number: MFCD05227895
PubChem CID: 4591751

In stock

Item Number

H769449

Grouped product items
SKU	Size	Availability	Price	Qty
H769449-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,386.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Indoles and derivatives
    - Subclass Indolecarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Indolecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Indolecarboxylic acids and derivatives
Alternative Parents	Indoles Pyrrole carboxylic acids and derivatives Aryl-aldehydes Substituted pyrroles Benzenoids Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Aryl-aldehyde - Aryl chloride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aldehyde - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
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

INCHI	InChI=1S/C12H10ClNO3/c1-2-17-12(16)11-9(6-15)8-4-3-7(13)5-10(8)14-11/h3-6,14H,2H2,1H3
InChIKey	LNYTWZZBBGPYKG-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C=O
Isomeric SMILES	CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C=O
Molecular Weight	251.6657

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)	458.0±45.0°C(Predicted)
Molecular Weight	251.660 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	251.035 Da
Monoisotopic Mass	251.035 Da
Topological Polar Surface Area	59.200 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	310.000
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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