(6-2H)pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

• ChemBase ID: 147338
• Molecular Formular: C20H12
• Molecular Mass: 252.30928
• Monoisotopic Mass: 252.09390038
• SMILES: c1cccc2c1cc1ccc3cccc4c3c1c2cc4
• Canonical SMILES: c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3
• InChI: InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
• InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-^2H)pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• IUPAC Traditional name: (6-^2H)pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• Synonyms: Benzo[a]pyrene-7-d; 苯并[a]芘-7-d

Database IDs

• CAS Number: 68041-22-5
• MDL Number: MFCD00216563
• PubChem SID: 24865641; 162241528
• PubChem CID: 6911866

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: 37.742355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 176-178 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-46-60-61-43-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H340-H350-H360FD-H410
• GHS Precautionary statements: P201-P273-P280-P308 + P313-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20DH11

DETAILS

Sigma Aldrich - 409375

Packaging
500 mg in glass bottle