(2H12)chrysene

• ChemBase ID: 146433
• Molecular Formular: C18H12
• Molecular Mass: 228.28788
• Monoisotopic Mass: 228.09390038
• SMILES: c1ccc2c(c1)ccc1c2ccc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1ccc3c(c1cc2)cccc3
• InChI: 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
• InChIKey: WDECIBYCCFPHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)chrysene
• IUPAC Traditional name: (^2H₁₂)chrysene
• Synonyms: Chrysene-d12; 1,2-Benzophenanthrene; 1,2-Benzphenanthrene; Benzo[a]phenanthrene; NSC 6175; [4]Phenacene; Chrysene; 屈-d12

Database IDs

• CAS Number: 218-01-9; 1719-03-5
• MDL Number: MFCD00134283
• PubChem SID: 24862445; 162240629; 24867885
• PubChem CID: 3083729

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.941676
• LogD (pH = 7.4): 4.941676
• Log P: 4.941676
• Molar Refractivity: 75.4086 cm^3
• Polarizability: 33.53465 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-254 °C(lit.)
• Boiling Point: 448 °C(lit.)
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-50/53-68
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H341-H350-H410
• GHS Precautionary statements: P201-P273-P281-P308 + P313-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard
• Isotopic Purity: 98 atom % D
• Packaging: ampule of 25 mg
• Mol. Weight: mol wt 240.12 by atom % calculation
• Empirical Formula (Hill Notation): C18D12

DETAILS

Sigma Aldrich - 364614

Packaging
50, 250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - C428000

Occurs in coal tar. Is formed during distillation of coal, in very small amount during distillation or pyrolysis of many fats and oils. Chrysene is one of the basic polycyclic aromatic hydrocarbon (PAH) which is toxic environmental pollutant and consisten

REFERENCES

• Anderson, D., et al.: Mutat. Res., 307, 261 (1994)
• Diamond, S., et al.: Environ. Toxicol. Chem., 25, 3015 (1994)
• Fotakis, G., et al.: Toxicol. Lett., 160, 171 (1994)