tetrakis(2H3)methyl(2H2)benzene

• ChemBase ID: 134969
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: c1c(c(cc(c1C)C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
• InChIKey: SQNZJJAZBFDUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis(^2H₃)methyl(^2H₂)benzene
• IUPAC Traditional name: tetrakis(^2H₃)methyl(^2H₂)benzene
• Synonyms: 1,2,4,5-Tetramethylbenzene-d14; 1,2,4,5-四甲基苯-d14

Database IDs

• MDL Number: MFCD00144235
• PubChem SID: 162229244
• PubChem CID: 71309014

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0269313
• LogD (pH = 7.4): 4.0269313
• Log P: 4.0269313
• Molar Refractivity: 46.2228 cm^3
• Polarizability: 17.799505 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C
• Density: 0.924 g/mL
• Mass Shift: M+14

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 148.03 by atom % calculation
• Empirical Formula (Hill Notation): C10D14

DETAILS

Sigma Aldrich - 616451

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.