7-Hydroxy Coumarin-d5 , CAS No.1215373-23-1

CAS: 1215373-23-1 Cat. No.: H333399 Formula: C₉HD₅O₃ Molecular Weight: 167.17

Synonyms

7-Hydroxy-2-chromenone-d5 | Umbelliferone-d5 | 7-Hydroxy(~2~H_5_)-2H-1-benzopyran-2-one | 7-Hydroxy-2H-1-benzopyran-2-one-d5 | 3,4,5,6,8-pentadeuterio-7-hydroxychromen-2-one | 7-hydroxycoumarin-d5 | 7-Hydroxy Coumarin-d5 | 1215373-23-1 | HY-N0573S | DTXSI

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

7-Hydroxy-2-chromenone-d5 | Umbelliferone-d5 | 7-Hydroxy(~2~H_5_)-2H-1-benzopyran-2-one | 7-Hydroxy-2H-1-benzopyran-2-one-d5 | 3,4,5,6,8-pentadeuterio-7-hydroxychromen-2-one | 7-hydroxycoumarin-d5 | 7-Hydroxy Coumarin-d5 | 1215373-23-1 | HY-N0573S | DTXSI

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC(=CC2=C1C=CC(=O)O2)O
• IUPAC Name: 3,4,5,6,8-pentadeuterio-7-hydroxychromen-2-one
• InChIKey: ORHBXUUXSCNDEV-RALIUCGRSA-N
• INCHI: 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H/i1D,2D,3D,4D,5D
• Isomeric SMILES: [2H]C1=C(C(=C(C2=C1C(=C(C(=O)O2)[2H])[2H])[2H])O)[2H]
• Molecular Weight: 167.17
• Reaxy-Rn: 127683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=127683&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

• Melt Point(°C): 230-232° C
• Molecular Weight: 167.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 167.063 Da
• Monoisotopic Mass: 167.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 222.000
• Isotope Atom Count: 5
• 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

Frequently Asked Questions

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1215373-23-1, the molecular formula is C9HD5O3, and the molecular weight is 167.17 g/mol. InChIKey ORHBXUUXSCNDEV-RALIUCGRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.