Chrysene-d12 - ≥98 atom% D , CAS No.1719-03-5

CAS: 1719-03-5 Cat. No.: C132176 分子式: C₁₈D₁₂ 分子量: 240.36 EC番号: 625-640-3

GRADE & PURITY ≥98 atom% D

Synonyms

D98103 | (?H??)chrysene | Chrysene D12 10 microg/mL in Acetonitrile | DTXSID00893474 | Chrysene D12 10 microg/mL in Cyclohexane | Chrysene-D12 | Chrysene D12 | 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriochrysene | Chrysene, perdeutero- | Chrysene D12 1000 m

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

概要

application：

May be used as an analytical standard

Specifications

同義語

D98103 | (?H??)chrysene | Chrysene D12 10 microg/mL in Acetonitrile | DTXSID00893474 | Chrysene D12 10 microg/mL in Cyclohexane | Chrysene-D12 | Chrysene D12 | 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriochrysene | Chrysene, perdeutero- | Chrysene D12 1000 m

仕様と純度

≥98 atom% D

保管条件

Room temperature,Argon charged,Desiccated

入荷

Normal

純度

≥98 atom% D

名前と識別子

• パブケム・シド: 504762410
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504762410
• カノニカル・スマイル: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriochrysene
• InChIKey: WDECIBYCCFPHNR-AQZSQYOVSA-N
• INCHI: 1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
• 異性体SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C2C(=C(C4=C(C(=C(C(=C43)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
• WGKドイツ: 3
• 分子量: 240.36
• Reaxy-Rn: 1909297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1909297&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenanthrenes and derivatives
      • Subclass Chrysenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenanthrenes and derivatives
• Subclass: Chrysenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chrysenes
• Alternative Parents: Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Chrysene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as chrysenes. These are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene.
• 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

• 感度: Moisture sensitive.
• 沸点（°C）: 448 °C (lit.)
• 融点（°C）: 252-254 °C (lit.)
• 分子量: 240.400 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 240.169 Da
• Monoisotopic Mass: 240.169 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• Isotope Atom Count: 12
• 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

参考文献

1. Xue Ma, Mengmeng Fu, Kai Hu, Li Gao, Chenchen Song, Shusheng Zhang, Renyong Zhao, Wenjie Zhao.  (2025)  Sustainable One-Pot Synthesis of Dual-Mechanism Magnetic HCPs for Classified Extraction of Trace PAHs and Quaternary Ammonium Pesticides in Environmental Waters.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40967004] [10.1016/j.jhazmat.2025.139820]