1,3-dimethyl-2-[(2H)oxy](2H3)benzene

• ChemBase ID: 134909
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: c1cc(c(c(c1)C)O)C
• Canonical SMILES: Cc1cccc(c1O)C
• InChI: InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
• InChIKey: NXXYKOUNUYWIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2-[(^2H)oxy](^2H₃)benzene
• IUPAC Traditional name: 1,3-dimethyl-2-[(^2H)oxy](^2H₃)benzene
• Synonyms: 2,6-Dimethylphenol-3,4,5-d3,O-d; 2,6-二甲基苯酚-3,4,5-d3,OD

Database IDs

• MDL Number: MFCD01075469
• PubChem SID: 162229185; 24882138
• PubChem CID: 16217614

CALCULATED PROPERTIES

• Acid pKa: 10.732211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6965208
• LogD (pH = 7.4): 2.6963222
• Log P: 2.6965232
• Molar Refractivity: 38.1213 cm^3
• Polarizability: 14.563835 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Boiling Point: 203 °C(lit.)
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 126.12 by atom % calculation
• Empirical Formula (Hill Notation): C8D4H9O

DETAILS

Sigma Aldrich - 614084

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.