pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-one

• ChemBase ID: 148763
• Molecular Formular: C20H14O
• Molecular Mass: 270.32456
• Monoisotopic Mass: 270.10446507
• SMILES: c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CCCC4=O
• Canonical SMILES: O=C1CCCc2c1cc1ccc3c4c1c2ccc4ccc3
• InChI: InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2
• InChIKey: AIGDHFJPKNZUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1,7,9,11,13,15,17,19-octaen-6-one
• IUPAC Traditional name: pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1,7,9,11,13,15,17,19-octaen-6-one
• Synonyms: 9,10-Dihydro-8H-benzo[def]chrysen-7-one; 9,10-Dihydrobenzo[a]pyrene-7(8H)-one; 9,10-二氢苯并[a]芘-7(8H)-酮

Database IDs

• CAS Number: 3331-46-2
• EC Number: 222-055-1
• MDL Number: MFCD00003601
• Beilstein Number: 1985273
• PubChem SID: 24850880; 162242938
• PubChem CID: 95717

CALCULATED PROPERTIES

• Acid pKa: 16.5548
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5918064
• LogD (pH = 7.4): 4.5918064
• Log P: 4.5918064
• Molar Refractivity: 84.9913 cm^3
• Polarizability: 36.465954 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H14O

DETAILS

Sigma Aldrich - 180610

Packaging
1 g in glass bottle
Application
Precursor to benzo[a]pyrene derivatives.1