pentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

• ChemBase ID: 126086
• Molecular Formular: C20H12
• Molecular Mass: 252.30928
• Monoisotopic Mass: 252.09390038
• SMILES: c1ccc2cc3c(cc2c1)c1cccc2c1c3ccc2
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2
• InChI: InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H
• InChIKey: HAXBIWFMXWRORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.7.1.0^2,^1^1.0^4,^9.0^1^6,^2^0]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
• IUPAC Traditional name: benzo[k]fluoranthene
• Synonyms: Benzo[k]fluoranthene; Benzo(k)fluoranthene; Benzo[k]fluoranthene solution; 苯并[k]荧蒽; 苯并[k]荧蒽 溶液

Database IDs

• CAS Number: 207-08-9
• EC Number: 200-838-9; 203-806-2; 205-916-6
• MDL Number: MFCD00046287
• Beilstein Number: 1873745
• PubChem SID: 24847631; 24892167; 24872195; 162220427; 24862987; 24864439; 24864946; 24872001
• PubChem CID: 9158
• Chemspider ID: 8804
• KEGG ID: C14321
• Wikipedia Title: Benzo(k)fluoranthene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.273404
• LogD (pH = 7.4): 5.273404
• Log P: 5.273404
• Molar Refractivity: 83.1728 cm^3
• Polarizability: 37.737766 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: : 95% ethanol <1 mg/mL at 20 °C; : DMSO <1 mg/mL at 20 °C; : methanol <1 mg/mL at 20 °C; : toluene5-10 mg/mL at 20 °C; acetone: soluble1-10 mg/mL at 20 °C; DMSO: <1 mg/mL at 20 °C; H2O: <1 mg/mL at 20 °C
• Apperance: Yellow crystals
• Melting Point: 215-217 °C; 215-217 °C(lit.); 217°C
• Flash Point: -.4 °F; 1 °F; -17 °C; -18 °C; 228.6°C (443.48°F)
• Density: 1.286 g/cm^3
• Fluorescence: λex 306 nm; λem 411 nm in acetonitrile: water (1:1)

Safety Information

• RTECS: DF6350000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1090; 1145; 1593; 2811; 3077
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1; 9
• Packing Group: 2; 3
• Risk Statements: 11-38-50/53-65-67; 40; 45-11-36-66-67; 45-50/53
• Safety Statements: 23-24/25-36/37; 53.1-26-45; 53-45-60-61; 9-16-25-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H304-H315-H336-H410; H350-H410; H351
• GHS Precautionary statements: P201-P273-P308 + P313-P501; P210-P261-P273-P301 + P310-P331-P501; P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1090 3/PG 2; UN 1145 3/PG 2; UN 1593 6.1/PG 3; UN 2811 6.1/PG 3; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%; ≥99.0% (GC)
• Concentration: 100 ng/μL in cyclohexane; 1000 μg/mL in acetone; 200 μg/mL in methylene chloride
• Grade: analytical standard; analytical standard, for environmental analysis; BCR® certified Reference Material; certified reference material; for fluorescence; puriss.; TraceCERT®
• Packaging: ampule of 1 mL; ampule of 50 mg
• Empirical Formula (Hill Notation): C20H12

DETAILS

Sigma Aldrich - 392251

Packaging
100 mg in glass bottle

Sigma Aldrich - BCR048R

Legal Information
BCR is a registered trademark of European Commission

Sigma Aldrich - 03323

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 12488

Analysis Note
In addition to the emission maximum at 411 nm, there are lower maxima at 435 and 460 nm.
Application
Non-carcinogenic standard in environmental research