6-methoxy-2H-chromene-3-carboxylic acid - ≥98% , CAS No.57543-62-1

CAS: 57543-62-1 Cat. No.: M349516 Molecular Weight: 206.2 EC Number: 112-990-2

GRADE & PURITY ≥98%

Synonyms

5G-302S | 6-Methoxy-2H-chromene-3-carboxylic acid, AldrichCPR | Z228588852 | CCG-147970 | AKOS000623158 | FT-0677551 | HMS3449D15 | VOOCQPOSPBMQSK-UHFFFAOYSA-N | STL372922 | 6-Methoxy-2H-chromene-3-carboxylic acid | BBL028383 | A831491 | AB04730 | 6-Metho

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5G-302S | 6-Methoxy-2H-chromene-3-carboxylic acid, AldrichCPR | Z228588852 | CCG-147970 | AKOS000623158 | FT-0677551 | HMS3449D15 | VOOCQPOSPBMQSK-UHFFFAOYSA-N | STL372922 | 6-Methoxy-2H-chromene-3-carboxylic acid | BBL028383 | A831491 | AB04730 | 6-Metho

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193380
• Canonical Smiles: COC1=CC2=C(C=C1)OCC(=C2)C(=O)O
• IUPAC Name: 6-methoxy-2H-chromene-3-carboxylic acid
• InChIKey: VOOCQPOSPBMQSK-UHFFFAOYSA-N
• INCHI: 1S/C11H10O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• Isomeric SMILES: COC1=CC2=C(C=C1)OCC(=C2)C(=O)O
• Molecular Weight: 206.2
• Reaxy-Rn: 1376503
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1376503&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Anisoles Alkyl aryl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Anisole - Alkyl aryl ether - Benzenoid - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

• Molecular Weight: 206.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 206.058 Da
• Monoisotopic Mass: 206.058 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 284.000
• 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