4-Chloro-3-formylcoumarin - ≥97% , CAS No.50329-91-4

CAS: 50329-91-4 Cat. No.: C469273 Molecular Weight: 208.6 EC Number: 626-816-2

GRADE & PURITY ≥97%

Synonyms

EN300-115797 | MFCD00179896 | Z1269227043 | F87400 | 4-Chloro-3-formylcoumarin | AKOS002676253 | 4-chloro-2-oxo-2h-chromene-3-carbaldehyde | J-514982 | FT-0680167 | SCHEMBL5273182 | 1W-0258 | 4-chloro-2-oxochromene-3-carbaldehyde | DTXSID20353262 | 4-Chlo

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Description

4-Chloro-3-formylcoumarin, also known as 4-chloro-2-oxo-2H-chromene-3-carbaldehyde, is a coumarin derivative.4-Chloro-3-formylcoumarin may be used as a reactant in the preparation of:2-aryl[1]benzopyrano[4,3-c]pyrazol-4(2H)-onesbiaryl lactones (benzo[c]chromen-6-ones)N-monosubstituted 4-amino-3-formylcoumarinschromeno[4,3-b]quinolin-6-one

Specifications

Synonyms

EN300-115797 | MFCD00179896 | Z1269227043 | F87400 | 4-Chloro-3-formylcoumarin | AKOS002676253 | 4-chloro-2-oxo-2h-chromene-3-carbaldehyde | J-514982 | FT-0680167 | SCHEMBL5273182 | 1W-0258 | 4-chloro-2-oxochromene-3-carbaldehyde | DTXSID20353262 | 4-Chlo

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760086
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760086
• Canonical Smiles: C1=CC=C2C(=C1)C(=C(C(=O)O2)C=O)Cl
• IUPAC Name: 4-chloro-2-oxochromene-3-carbaldehyde
• InChIKey: CLLLQUGVEQADNN-UHFFFAOYSA-N
• INCHI: 1S/C10H5ClO3/c11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h1-5H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)C=O)Cl
• Molecular Weight: 208.6
• Reaxy-Rn: 1619934
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1619934&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Aryl-aldehydes Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactones Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Aryl-aldehyde - Aryl chloride - Aryl halide - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous halide - Lactone - Oxacycle - Organoheterocyclic compound - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Sensitivity: air sensitive
• Melt Point(°C): 127-129°
• Molecular Weight: 208.600 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.993 Da
• Monoisotopic Mass: 207.993 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 308.000
• 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