1-[(1,2,3,4,5,6-13C6)phenyl](1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 135990
• Molecular Formular: C12H10
• Molecular Mass: 166.11965806
• Monoisotopic Mass: 166.11850838
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/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
• InChIKey: ZUOUZKKEUPVFJK-WCGVKTIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-[(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Biphenyl-13C12; Diphenyl-13C12; 联二苯-13C12; 联苯-13C12

Database IDs

• CAS Number: 104130-36-1
• MDL Number: MFCD00143751
• PubChem SID: 162230261
• PubChem CID: 71309528

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6204712
• LogD (pH = 7.4): 3.6204712
• Log P: 3.6204712
• Molar Refractivity: 51.1942 cm^3
• Polarizability: 21.541616 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72 °C(lit.)
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 23-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 166.01 by atom % calculation
• Linear Formula: 13C6H5-13C6H5

DETAILS

Sigma Aldrich - 643432

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.