(1,1-2H2)ethylbenzene

• ChemBase ID: 135025
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: C(C)c1ccccc1
• Canonical SMILES: CCc1ccccc1
• InChI: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1-^2H₂)ethylbenzene
• IUPAC Traditional name: (1,1-^2H₂)ethylbenzene
• Synonyms: Ethyl-1,1-d2-benzene; 乙基-1,1-d2-苯

Database IDs

• CAS Number: 1861-01-4
• MDL Number: MFCD00084143
• PubChem SID: 162229300
• PubChem CID: 11607859

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.9312358
• Log P: 2.9312358
• Molar Refractivity: 35.7002 cm^3
• Polarizability: 14.093871 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9312358

PROPERTIES

Physical Property

• Boiling Point: 136 °C(lit.)
• Density: 0.883 g/mL at 25 °C
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 108.16 by atom % calculation
• Linear Formula: C6H5CD2CH3

DETAILS

Sigma Aldrich - 616354

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.