2-(2,3-Dihydrobenzofuran-5-yl)-2-hydroxyacetic acid - ≥97% , CAS No.69999-15-1

CAS: 69999-15-1 Cat. No.: D194666 Molecular Weight: 194.18

GRADE & PURITY ≥97%

Synonyms

SCHEMBL11462446 | UDBVGKNTIBHHBA-UHFFFAOYSA-N | MFCD11046443 | AKOS010487742 | 2,3-Dihydro-alpha-hydroxy-5-benzofuranacetic acid | DTXSID50633064 | 2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetic acid | AS-68043 | (2,3-Dihydro-1-benzofuran-5-yl)(hydroxy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL11462446 | UDBVGKNTIBHHBA-UHFFFAOYSA-N | MFCD11046443 | AKOS010487742 | 2, 3-Dihydro-alpha-hydroxy-5-benzofuranacetic acid | DTXSID50633064 | 2-(2, 3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetic acid | AS-68043 | (2, 3-Dihydro-1-benzofuran-5-yl)(hydroxy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC2=C1C=C(C=C2)C(C(=O)O)O
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetic acid
• InChIKey: UDBVGKNTIBHHBA-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c11-9(10(12)13)7-1-2-8-6(5-7)3-4-14-8/h1-2,5,9,11H,3-4H2,(H,12,13)
• Isomeric SMILES: C1COC2=C1C=C(C=C2)C(C(=O)O)O
• Molecular Weight: 194.18
• Reaxy-Rn: 5539897
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5539897&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Alkyl aryl ethers Benzenoids Alpha hydroxy acids and derivatives Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Alkyl aryl ether - Alpha-hydroxy acid - Hydroxy acid - Benzenoid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
• 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: 194.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1