pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene

• ChemBase ID: 126080
• Molecular Formular: C20H12
• Molecular Mass: 252.30928
• Monoisotopic Mass: 252.09390038
• SMILES: c1ccc2c(c1)cc1c3c2cccc3c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3
• InChI: InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
• InChIKey: FTOVXSOBNPWTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene; pentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
• IUPAC Traditional name: benzo(B)fluoranthene
• Synonyms: NSC 89265; 3,4-Benzofluoranthene; Benzo[b]fluoranthene; 2,3-Benzfluoranthene; 3,4-Benz[e]acephenanthrylene; 3,4-Benzfluoranthene; Benz[e]acephenanthrylene; Benzo[e]fluoranthene; Benzo[b]fluoranthene solution; Benzo(b)fluoranthene; 3,4-苯并荧蒽; 苯并[b]荧蒽; 苯并[b]荧蒽 溶液

Database IDs

• CAS Number: 205-99-2
• EC Number: 200-659-6; 205-911-9
• MDL Number: MFCD00010582
• Beilstein Number: 1872553
• PubChem SID: 24871998; 24864945; 24871990; 162220421; 24856641; 24862989; 24892166
• PubChem CID: 9153
• CHEBI ID: 34565
• CHEMBL: 1797274
• Chemspider ID: 8799
• KEGG ID: C14320
• Wikipedia Title: Benzo(b)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: 37.74061 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: off-white to tan powder
• Melting Point: 163-165 °C(lit.); 168 °C
• Flash Point: 0 °F; 11 °C; -18 °C; 228.6 °C; 51.8 °F
• Density: 1.286 g/cm^3

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1090; 1145; 2811
• German water hazard class: 1; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 11-38-50/53-65-67; 45-36-52/53-66-67; 45-50/53
• Safety Statements: 53-26-45-61; 53-45-60-61; 60-61-62; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H319-H336-H350-H412; H350-H410
• GHS Precautionary statements: P201-P261-P273-P305 + P351 + P338-P308 + P313; P201-P273-P308 + P313-P501; P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1090 3/PG 2; UN 1145 3/PG 2; UN 2811 6.1/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Concentration: 100 ng/μL in cyclohexane; 1000 μg/mL in acetone; 200 μg/mL in methanol
• Grade: analytical standard; analytical standard, for environmental analysis; BCR® certified Reference Material; certified reference material; TraceCERT®
• Packaging: ampule of 1 mL; ampule of 50 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C20H12

DETAILS

Sigma Aldrich - 275336

Packaging
25, 100 mg in glass bottle

Sigma Aldrich - BCR047

Legal Information
BCR is a registered trademark of European Commission

Sigma Aldrich - 30958

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