phenyl(13C)methanol

• ChemBase ID: 138806
• Molecular Formular: C7H8O
• Molecular Mass: 109.13047484
• Monoisotopic Mass: 109.06086971
• SMILES: c1ccc(cc1)[13CH2]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)methanol
• IUPAC Traditional name: phenyl(^1^3C)methanol
• Synonyms: Benzyl alcohol-α-13C; 苄醇-α-13C

Database IDs

• CAS Number: 54522-91-7
• MDL Number: MFCD00037420
• PubChem SID: 24856501; 162233057
• PubChem CID: 12203066

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: 12.794039 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: 1.055 g/mL at 25 °C
• Refractive Index: n20/D 1.54(lit.)
• Mass Shift: M+1

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: 99 atom % 13C
• Mol. Weight: mol wt 109.13 by atom % calculation
• Linear Formula: C6H513CH2OH

DETAILS

Sigma Aldrich - 278017

Packaging
1 g 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.