chrysene

• ChemBase ID: 87313
• Molecular Formular: C18H12
• Molecular Mass: 228.28788
• Monoisotopic Mass: 228.09390038
• SMILES: c1cccc2c3c(ccc12)c1ccccc1cc3
• 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: chrysene
• IUPAC Traditional name: chrysene
• Synonyms: 1,2,5,6-Dibenzonaphthalene; Chrysene 99%; Chrysene; Benzo[a]phenanthrene; 1,2-Benzphenanthrene; Chrysene; 1,2,5,6-dibenzoNaphthalene; 4-Chloro-3,5-dimethylphenol-d6; 4-Chloro-3,5-xylenol-d6; 2,6-Dimethyl-4-hydroxy-1-chlorobenzene-d6; 2-Chloro-5-hydroxy-1,3-dimethylbenzene-d6; 2-Chloro-5-hydroxy-m-xylene-d6; 4-Chloro-5,3-dimethylphenol-d6; 4-Chloro-m-xylenol-d6; Benzytol-d6; Camel-d6; Chloroxylenol-d6; Desson-d6; Dettol-d6; Ecotru-d6; Espadol-d6; Finecide C 2000-d6; Hokubarine E 400-d6; Husept Extra-d6; NSC 4971-d6; Nipacide PX-d6; Ottasept-d6; Ottasept Extra-d6; PCMX-d6; Parametaxylenol-d6; RBA 777-d6; p-Chloro-3,5-xylenol-d6; p-Chloro-m-Xylenol-d6; Chloroxylenol-d6; 屈

Database IDs

• CAS Number: 218-01-9
• EC Number: 205-923-4
• MDL Number: MFCD00003698
• Beilstein Number: 1909297
• PubChem SID: 24861925; 24892204; 162074421
• PubChem CID: 9171; 10457109
• CHEBI ID: 51687
• CHEMBL: 85685
• Chemspider ID: 8817
• KEGG ID: C14222
• Unique Ingredient Identifier: 084HCM49PT
• Wikipedia Title: Chrysene

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: 33.477818 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 mg/1300 mL in Ethanol; Chloroform; Insoluble in water; Methanol
• Apperance: Orthorhombic bipyramidal plates; White Solid
• Melting Point: 200-202°C; 252-254 °C(lit.); 252-256°C; 254°C
• Boiling Point: 448 °C(lit.); 448°C
• Density: 1.274 g/cm^3

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Toxic
• RTECS: GC0700000
• 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; R
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H341-H350-H410
• GHS Precautionary statements: P201-P273-P281-P308 + P313-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; 97%; 98%
• Grade: analytical standard, for environmental analysis; BCR® certified Reference Material; purum
• Empirical Formula (Hill Notation): C18H12

DETAILS

Sigma Aldrich - BCR269

Legal Information
BCR is a registered trademark of European Commission

Sigma Aldrich - 35754

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.

Sigma Aldrich - 27220

Quantity
λ 268 nm, log ε 5.10

Toronto Research Chemicals - C427952

Labelled Chloroxylenol. Chloroxylenol is an antiseptic and germicide. Chloroxylenol is used for mildew prevention. Chloroxylenol is also an antibacterial.

REFERENCES

• Heberer, T., et al.: Toxicol. Lett., 131, 5 (2002)
• Nikolaou, A., et al.: Anal. Bioanal. Chem., 387, 1225 (2002)
• Focazio, M., et al.: Sci. Total Environ., 402, 201 (2002)
• Miege, C., et al.: Environ. Pollut., 157, 1721 (2002)