phenyl(13C,2H2)methanol

• ChemBase ID: 147014
• Molecular Formular: C7H8O
• Molecular Mass: 109.13047484
• Monoisotopic Mass: 109.06086971
• SMILES: [13CH2](c1ccccc1)O
• Canonical SMILES: O[13CH2]c1ccccc1
• InChI: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
• InChIKey: WVDDGKGOMKODPV-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(^1^3C,^2H₂)methanol
• IUPAC Traditional name: phenyl(^1^3C,^2H₂)methanol
• Synonyms: Benzyl alcohol-α-13C-α,α-d2; 苄醇-α-13C-α,α-d2

Database IDs

• CAS Number: 285977-71-1
• MDL Number: MFCD00083905
• PubChem SID: 162241206; 24872701
• PubChem CID: 16213529

CALCULATED PROPERTIES

• Acid pKa: 15.019332
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.205896
• LogD (pH = 7.4): 1.205896
• Log P: 1.205896
• Molar Refractivity: 32.8739 cm^3
• Polarizability: 12.796254 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16--13 °C(lit.)
• Boiling Point: 203-205 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.074 g/mL at 25 °C
• Refractive Index: n20/D 1.54(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H332
• GHS Precautionary statements: P280

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 111.10 by atom % calculation
• Linear Formula: C6H513CD2OH

DETAILS

Sigma Aldrich - 491926

Packaging
500 mg in ampule
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.