(2H12)perylene

• ChemBase ID: 149129
• Molecular Formular: C20H12
• Molecular Mass: 252.30928
• Monoisotopic Mass: 252.09390038
• SMILES: c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2
• Canonical SMILES: c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2
• InChI: InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
• InChIKey: CSHWQDPOILHKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)perylene
• IUPAC Traditional name: (^2H₁₂)perylene
• Synonyms: Perylene-d12; 苝-d12

Database IDs

• CAS Number: 1520-96-3
• MDL Number: MFCD00084161
• PubChem SID: 24872568; 162243297; 24868003
• PubChem CID: 622045

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: 37.79909 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 277-279 °C(lit.)
• Mass Shift: M+12

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard
• Isotopic Purity: 98 atom % D
• Packaging: ampule of 25 mg
• Mol. Weight: mol wt 264.15 by atom % calculation
• Empirical Formula (Hill Notation): C20D12

DETAILS

Sigma Aldrich - 490490

Packaging
100 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.