1-methyl-4-[(2H)oxy](2H4)benzene

• ChemBase ID: 134919
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: c1cc(ccc1C)O
• Canonical SMILES: Cc1ccc(cc1)O
• InChI: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
• InChIKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(^2H)oxy](^2H₄)benzene
• IUPAC Traditional name: 1-methyl-4-[(^2H)oxy](^2H₄)benzene
• Synonyms: 4-Methylphenol-2,3,5,6-d4,OD; p-Cresol-2,3,5,6-d4,OD; 4-甲基苯酚-2,3,5,6-d4,OD; 对甲酚-2,3,5,6-d4,OD

Database IDs

• MDL Number: MFCD01073984
• PubChem SID: 162229195
• PubChem CID: 71308979

CALCULATED PROPERTIES

• Acid pKa: 10.357335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.183096
• LogD (pH = 7.4): 2.1826255
• Log P: 2.183102
• Molar Refractivity: 33.0801 cm^3
• Polarizability: 12.804016 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34 °C(lit.)
• Boiling Point: 202 °C(lit.)
• Density: 1.081 g/mL at 25 °C
• Mass Shift: M+5

Product Information

• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 113.02 by atom % calculation
• Linear Formula: CH3C6D4OD

DETAILS

Sigma Aldrich - 614351

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.