Coumarin-d4 - 100μg/mL in MeOH , CAS No.185056-83-1

CAS: 185056-83-1 Cat. No.: C1539295 Formula: C₉H₂D₄O₂ Peso molecolare: 150.15 Numero EC: 881-990-9

GRADE & PURITY 100μg/mL in MeOH

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

Coumarin-d4 is labelled Coumarin . Pharmaceutic aid (flavor). Found in tonka beans, levender oil, woodruff, sweet clover.

Specifications

Specifiche e purezza

100μg/mL in MeOH

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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Nomi e identificatori

Sorrisi canonici

C1=CC=C2C(=C1)C=CC(=O)O2

IUPAC Name

5,6,7,8-tetradeuteriochromen-2-one

InChIKey

ZYGHJZDHTFUPRJ-RHQRLBAQSA-N

INCHI

1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H/i1D,2D,3D,4D

Isomeri SMILES

[2H]C1=C(C(=C2C(=C1[2H])C=CC(=O)O2)[2H])[2H]

RTECS

GN4200000

Numero UN

2811

Gruppo di imballaggio

III

Peso molecolare

150.15

Reaxy-Rn

383644

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383644&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - 1-benzopyran - Benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in chloroform, and methanol.
• Indice di rifrazione: n20D1.60 (Predicted)
• Punto di ebollizione (°C): 298.00° C at 760 mmHg (Predicted)
• Punto di fusione (°C): 61-62° C
• Peso molecolare: 150.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.062 Da
• Monoisotopic Mass: 150.062 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 4
• 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