pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene

• ChemBase ID: 126085
• Molecular Formular: C20H12
• Molecular Mass: 252.30928
• Monoisotopic Mass: 252.09390038
• SMILES: c1c2c3cccc4c3c(ccc4)c2c2ccccc2c1
• Canonical SMILES: c1ccc2c(c1)ccc1c2c2cccc3c2c1ccc3
• InChI: InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H
• InChIKey: KHNYNFUTFKJLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.7.1.0^2,^1^1.0^3,^8.0^1^6,^2^0]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene; pentacyclo[10.7.1.0^2,^1^1.0^3,^8.0^1^6,^2^0]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene
• IUPAC Traditional name: pentacyclo[10.7.1.0^2,^1^1.0^3,^8.0^1^6,^2^0]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene; pentacyclo[10.7.1.0^2,^1^1.0^3,^8.0^1^6,^2^0]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene
• Synonyms: Benzo[j]fluoranthene (purity); Benzo[j]fluoranthene; Benzo(j)fluoranthene; 苯并[j]荧蒽(纯度); 苯并[j]荧蒽

Database IDs

• CAS Number: 205-82-3
• MDL Number: MFCD00152264
• PubChem SID: 162220426; 24892168
• PubChem CID: 9152
• Chemspider ID: 8798
• KEGG ID: C19196
• Wikipedia Title: Benzo(j)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: 37.740265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 165 °C
• Flash Point: 228.6 °C
• Density: 1.286 g/cm₃

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C20H12

DETAILS

Sigma Aldrich - BCR049

Legal Information
BCR is a registered trademark of European Commission