(2H12)pentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

• ChemBase ID: 139722
• Molecular Formular: C20H12
• Molecular Mass: 252.30928
• Monoisotopic Mass: 252.09390038
• SMILES: c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3
• Canonical SMILES: c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3
• InChI: InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
• InChIKey: TXVHTIQJNYSSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)pentacyclo[10.6.2.0^2,^7.0^8,^2^0.0^1^5,^1^9]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• IUPAC Traditional name: (^2H₁₂)pentacyclo[10.6.2.0^2,^7.0^8,^2^0.0^1^5,^1^9]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• Synonyms: 4,5-Benzopyrene-d12; Benzo[e]pyrene-d12; 4,5-苯并芘-d12; 苯并[e]芘-d12

Database IDs

• CAS Number: 205440-82-0
• MDL Number: MFCD00143670
• PubChem SID: 24874819; 162233970
• PubChem CID: 16213879

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: 37.798737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 177-180 °C(lit.)
• Mass Shift: M+12

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: 45-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H350-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 264.15 by atom % calculation
• Empirical Formula (Hill Notation): C20D12

DETAILS

Sigma Aldrich - 616664

Packaging
10 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.