1-(2H5)phenyl(2H4)ethan-1-(2H)ol

• ChemBase ID: 134982
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: c1ccc(cc1)C(C)O
• Canonical SMILES: CC(c1ccccc1)O
• InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
• InChIKey: WAPNOHKVXSQRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)phenyl(^2H₄)ethan-1-(^2H)ol
• IUPAC Traditional name: 1-(^2H₅)phenyl(^2H₄)ethan(^2H)ol
• Synonyms: sec-Phenethyl-d10 alcohol; 1-Phenylethanol-d10; 仲苯乙醇-d10; 1-苯乙醇-d10

Database IDs

• MDL Number: MFCD00084171
• PubChem SID: 162229257
• PubChem CID: 51341919

CALCULATED PROPERTIES

• Acid pKa: 14.807494
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6224711
• LogD (pH = 7.4): 1.6224711
• Log P: 1.6224711
• Molar Refractivity: 37.2927 cm^3
• Polarizability: 14.740138 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-20 °C(lit.)
• Boiling Point: 204 °C/745 mmHg(lit.)
• Density: 1.094 g/mL at 25 °C
• Mass Shift: M+10

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 132.03 by atom % calculation
• Linear Formula: C6D5CD(OD)CD3

DETAILS

Sigma Aldrich - 614971

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.