1-phenyl(2-13C)ethan-1-ol

• ChemBase ID: 135363
• Molecular Formular: C8H10O
• Molecular Mass: 123.15705484
• Monoisotopic Mass: 123.07651978
• SMILES: [13CH3]C(c1ccccc1)O
• Canonical SMILES: [13CH3]C(c1ccccc1)O
• InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/i1+1
• InChIKey: WAPNOHKVXSQRPX-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl(2-^1^3C)ethan-1-ol
• IUPAC Traditional name: 1-phenyl(2-^1^3C)ethanol
• Synonyms: sec-Phenethyl-β-13C alcohol; 1-Phenylethanol-2-13C; 仲苯乙醇-β-13C; 1-苯乙醇-2-13C

Database IDs

• MDL Number: MFCD00084043
• PubChem SID: 162229637
• PubChem CID: 15618813

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: 14.639806 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: 1.020 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 123.16 by atom % calculation
• Linear Formula: C6H5CH(OH)13CH3

DETAILS

Sigma Aldrich - 603538

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.