(1,2,3,4,4a,8a-13C6)naphthalene

• ChemBase ID: 135222
• Molecular Formular: C10H8
• Molecular Mass: 134.12644903
• Monoisotopic Mass: 134.08272928
• SMILES: c1cc[13c]2[13cH][13cH][13cH][13cH][13c]2c1
• Canonical SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)cccc2
• InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H/i1+1,2+1,5+1,6+1,9+1,10+1
• InChIKey: UFWIBTONFRDIAS-TUSAXXEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,4a,8a-^1^3C₆)naphthalene
• IUPAC Traditional name: (1,2,3,4,4a,8a-^1^3C₆)naphthalene
• Synonyms: Naphthalene-1,2,3,4,9,10-13C6; Albocarbon-13C6; Dezodorator-13C6; Moth Flakes-13C6; NSC 37565-13C6; Tar Camphor-13C6; White Tar-13C6; Naphthalene-13C6; 萘-1,2,3,4,9,10-13C6

Database IDs

• CAS Number: 287399-34-2
• MDL Number: MFCD01075601
• PubChem SID: 162229497
• PubChem CID: 46782440

CALCULATED PROPERTIES

• Polarizability: 18.077257 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9627225
• LogD (pH = 7.4): 2.9627225
• Log P: 2.9627225
• Molar Refractivity: 42.5082 cm^3

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.)
• Boiling Point: 218 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1334
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 22-40-50/53
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302-H351-H410
• GHS Precautionary statements: P210-P273-P281-P501
• RID/ADR: UN 1334 4.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 134.12 by atom % calculation
• Linear Formula: 13C6C4H8

DETAILS

Sigma Aldrich - 591041

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.

Toronto Research Chemicals - N345602

Labelled polycyclic aromatic hydrocarbons as micropollutants.

REFERENCES

• Di Toro, D., et al.: Environ. Toxicol. Chem., 19, 1971 (2000)
• Vines, C., et al.: Aquat. Toxicol., 51, 225 (2000)
• Incardona, J., et al.: Toxicol. Appl. Pharmacol., 196, 191 (2000)
• Junghans, M., et al.: Aquat. Toxicol., 76, 93 (2000)