(4,5,9,10-13C4)pyrene

• ChemBase ID: 135838
• Molecular Formular: C16H10
• Molecular Mass: 206.22121935
• Monoisotopic Mass: 206.09166967
• SMILES: c1cc2[13cH][13cH]c3cccc4c3c2c(c1)[13cH][13cH]4
• Canonical SMILES: c1cc2[13cH][13cH]c3c4c2c(c1)[13cH][13cH]c4ccc3
• 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/i7+1,8+1,9+1,10+1
• InChIKey: BBEAQIROQSPTKN-HZKSPUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5,9,10-^1^3C₄)pyrene
• IUPAC Traditional name: (4,5,9,10-^1^3C₄)pyrene
• Synonyms: Pyrene-4,5,9,10-13C4; 芘-4,5,9,10-13C4

Database IDs

• CAS Number: 1173023-76-1
• MDL Number: MFCD08702822
• PubChem SID: 162230109
• PubChem CID: 71309432

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+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 206.19 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C12H10

DETAILS

Sigma Aldrich - 600091

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.