(2H5)phenyl(2H2)methanol

• ChemBase ID: 138182
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: c1ccc(cc1)CO
• Canonical SMILES: OCc1ccccc1
• InChI: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)phenyl(^2H₂)methanol
• IUPAC Traditional name: (^2H₅)phenyl(^2H₂)methanol
• Synonyms: Benzyl-d7 alcohol; 苄醇-d7

Database IDs

• CAS Number: 71258-23-6
• MDL Number: MFCD00084125
• PubChem SID: 24864095; 162232440
• PubChem CID: 16212467

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: 12.819178 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: 1.113 g/mL at 25 °C
• Refractive Index: n20/D 1.537(lit.)
• Mass Shift: M+7

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
• Mol. Weight: mol wt 115.04 by atom % calculation
• Linear Formula: C6D5CD2OH

DETAILS

Sigma Aldrich - 386472

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.