(1,2,3,4,5,6-13C6)phenylmethanol

• ChemBase ID: 134658
• Molecular Formular: C7H8O
• Molecular Mass: 114.09374903
• Monoisotopic Mass: 114.0776439
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)CO
• Canonical SMILES: OC[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i1+1,2+1,3+1,4+1,5+1,7+1
• InChIKey: WVDDGKGOMKODPV-ZXJNGCBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)phenylmethanol
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)phenylmethanol
• Synonyms: Benzyl alcohol-(phenyl-13C6); Benzyl alcohol-(phenyl-13C6); 苄醇（苯基-13C6）; 苄醇-环-13C6

Database IDs

• CAS Number: 201740-95-6
• MDL Number: MFCD00143682
• PubChem SID: 24881144; 162228934
• PubChem CID: 16217365

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: 1.102 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 114.03 by atom % calculation
• Linear Formula: 13C6H5CH2OH

DETAILS

Sigma Aldrich - 586927

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.