1-phenyl(2,2,2-2H3)ethan-1-ol

• ChemBase ID: 138880
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: CC(c1ccccc1)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-phenyl(2,2,2-^2H₃)ethan-1-ol
• IUPAC Traditional name: 1-phenyl(2,2,2-^2H₃)ethanol
• Synonyms: sec-Phenethyl-β,β,β-d3 alcohol; 1-Phenylethanol-2,2,2-d3; 仲苯乙醇-β,β,β-d3; 1-苯乙醇-2,2,2-d3

Database IDs

• CAS Number: 17537-32-5
• MDL Number: MFCD00084168
• PubChem SID: 162233131; 24872651
• PubChem CID: 15618819

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: 14.640018 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.)
• Flash Point: 185 °F; 85 °C
• Density: 1.036 g/mL at 25 °C
• Refractive Index: n20/D 1.532(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2937
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• RID/ADR: UN 2937 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 125.13 by atom % calculation
• Linear Formula: C6H5CH(OH)CD3

DETAILS

Sigma Aldrich - 491284

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.