phenyl(2H2)methanol

• ChemBase ID: 137122
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: C(c1ccccc1)O
• 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: phenyl(^2H₂)methanol
• IUPAC Traditional name: phenyl(^2H₂)methanol
• Synonyms: Benzyl alcohol-α,α-d2; 苄醇-α,α-d2

Database IDs

• CAS Number: 21175-64-4
• MDL Number: MFCD00084124
• PubChem SID: 24869799; 162231387
• PubChem CID: 12203065

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: 101 °C; 213.8 °F
• Density: 1.065 g/mL at 25 °C
• Refractive Index: n20/D 1.5388(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 110.12 by atom % calculation
• Linear Formula: C6H5CD2OH

DETAILS

Sigma Aldrich - 461059

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.