(2H5)phenylmethanol

• ChemBase ID: 138324
• 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)phenylmethanol
• IUPAC Traditional name: (^2H₅)phenylmethanol
• Synonyms: Benzyl-2,3,4,5,6-d5 alcohol; 苄醇-2,3,4,5,6-d5

Database IDs

• CAS Number: 68661-10-9
• MDL Number: MFCD00067256
• PubChem SID: 162232580; 24862345
• PubChem CID: 16212326

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: 12.817301 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: 1.094 g/mL at 25 °C
• Refractive Index: n20/D 1.539(lit.)
• Mass Shift: M+5

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: 98 atom % D
• Mol. Weight: mol wt 113.07 by atom % calculation
• Linear Formula: C6D5CH2OH

DETAILS

Sigma Aldrich - 362999

Packaging
1 g in ampule
250 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.