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

CAS: 185056-83-1 Cat. No.: C1539295 分子式: C₉H₂D₄O₂ 分子量: 150.15 EC番号: 881-990-9

GRADE & PURITY 100μg/mL in MeOH

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

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

Specifications

仕様と純度

100μg/mL in MeOH

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

カノニカル・スマイル

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

異性体SMILES

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

RTECS

GN4200000

UN番号

2811

包装グループ

III

分子量

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
    • 分類 Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in chloroform, and methanol.
• 屈折率: n20D1.60 (Predicted)
• 沸点（°C）: 298.00° C at 760 mmHg (Predicted)
• 融点（°C）: 61-62° C
• 分子量: 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