tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,5,7,9,11,13,15-octaene

• ChemBase ID: 105207
• Molecular Formular: C17H12
• Molecular Mass: 216.27718
• Monoisotopic Mass: 216.09390038
• SMILES: C1c2ccccc2c2ccc3ccccc3c12
• Canonical SMILES: c1ccc2c(c1)c1ccc3c(c1C2)cccc3
• InChI: InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2
• InChIKey: HKMTVMBEALTRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,5,7,9,11,13,15-octaene; 11H-benzo[a]fluorene
• IUPAC Traditional name: benzo(A)fluorene; 11H-benzo[a]fluorene
• Synonyms: 1,2-Benzofluorene; Chrysofluorene; 11H-Benzo[a]fluorene; 11H-BENZO(a)FLUORENE; 2,3-Benzopyrene; Benzo(a)fluorene; 11H-Benzo[a]fluorene solution; 1,2-苯并芴; 柯芴; 11H-苯并[a]芴; 11H-苯并[a]芴 溶液

Database IDs

• CAS Number: 238-84-6
• EC Number: 205-944-9
• MDL Number: MFCD00039578
• Beilstein Number: 2046363
• PubChem SID: 162091950; 24862998; 24847633
• PubChem CID: 9195
• Chemspider ID: 8840
• KEGG ID: C19343
• Wikipedia Title: Benzo(a)fluorene

CALCULATED PROPERTIES

• Acid pKa: 16.665848
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.728496
• LogD (pH = 7.4): 4.728496
• Log P: 4.728496
• Molar Refractivity: 71.3236 cm^3
• Polarizability: 30.210964 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.000045 g/L in water; soluble in diethyl ether, benzene, chloroform
• Melting Point: 185-190 °C; 189.5°C; 189-190 °C (372-374 °F)
• Boiling Point: 398-400 °C (748-752 °F); 413 °C (775 °F); 405°C
• Flash Point: 11 °C; 52 °F
• Density: 0.819 g/cm^3
• Vapor Pressure: In common with other PAHs, probably practically zero

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DF6382000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; R:45
• Safety Statements: 36/37-45; S:28-36/37/39-45-53
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1230 3/PG 2

Product Information

• Purity: >98%; ≥98.0%
• Concentration: 100 ng/μL in methanol
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C17H12

DETAILS

MP Biomedicals - 02159068

Purity: >98%