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

CAS: 1719-03-5 Cat. No.: C132176 Molecular Weight: 240.36 EC Number: 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,Cool

Shipped In

Normal

Overview

application：

May be used as an analytical standard

Specifications

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

Specifications & Purity

≥98 atom% D

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥98 atom% D

Names and Identifiers

• Pubchem Sid: 504762410
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762410
• Canonical Smiles: 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
• Isomeric 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 Germany: 3
• Molecular Weight: 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
    • Class Phenanthrenes and derivatives
      • Subclass Chrysenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Boil Point(°C): 448 °C (lit.)
• Melt Point(°C): 252-254 °C (lit.)
• Molecular Weight: 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

References

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]