(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-13C14)phenanthrene

• ChemBase ID: 135916
• Molecular Formular: C14H10
• Molecular Mass: 192.12636773
• Monoisotopic Mass: 192.12521805
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)[13cH][13cH][13c]1[13c]2[13cH][13cH][13cH][13cH]1
• Canonical SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)[13c]1[13cH][13cH][13cH][13cH][13c]1[13cH][13cH]2
• InChI: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/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
• InChIKey: YNPNZTXNASCQKK-FIJHWJEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-^1^3C₁₄)phenanthrene
• IUPAC Traditional name: (1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-^1^3C₁₄)phenanthrene
• Synonyms: Phenanthrene-13C14; [3]Helicene-[U-13C]; NSC 26256-[U-13C]; Ravatite-13C14; Phenanthrene-[U-13C]; 菲-13C14

Database IDs

• CAS Number: 1173018-81-9; 1262770-68-2
• MDL Number: MFCD12546027
• PubChem SID: 162230187
• PubChem CID: 71309489

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9521992
• LogD (pH = 7.4): 3.9521992
• Log P: 3.9521992
• Molar Refractivity: 58.9584 cm^3
• Polarizability: 25.773977 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C
• Mass Shift: M+14

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-50
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 191.99 by atom % calculation
• Empirical Formula (Hill Notation): 13C14H10

DETAILS

Sigma Aldrich - 703125

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 - P294803

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)