(1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,10a-13C16)pyrene

• ChemBase ID: 136305
• Molecular Formular: C16H10
• Molecular Mass: 218.13307741
• Monoisotopic Mass: 218.13192773
• SMILES: [13cH]1[13cH][13c]2[13cH][13cH][13c]3[13cH][13cH][13cH][13c]4[13c]3[13c]2[13c]([13cH]1)[13cH][13cH]4
• Canonical SMILES: [13cH]1[13cH][13c]2[13cH][13cH][13c]3[13c]4[13c]2[13c]([13cH]1)[13cH][13cH][13c]4[13cH][13cH][13cH]3
• InChI: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1
• InChIKey: BBEAQIROQSPTKN-BZDICNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,10a-^1^3C₁₆)pyrene
• IUPAC Traditional name: (1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,10a-^1^3C₁₆)pyrene
• Synonyms: Benzo[def]phenanthrene-13C16; Pyrene-13C16; 苯并[def]菲-13C16; 芘-13C16

Database IDs

• CAS Number: 1228182-40-8
• MDL Number: MFCD16875673
• PubChem SID: 162230575
• PubChem CID: 71309719

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2839274
• LogD (pH = 7.4): 4.2839274
• Log P: 4.2839274
• Molar Refractivity: 66.7226 cm^3
• Polarizability: 30.026266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.)
• Mass Shift: M+16

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 217.97 by atom % calculation
• Empirical Formula (Hill Notation): 13C16H10

DETAILS

Sigma Aldrich - 729035

Packaging
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.