dimethyl(2H3)phenol

• ChemBase ID: 134799
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: c1c(cc(cc1C)O)C
• Canonical SMILES: Cc1cc(C)cc(c1)O
• InChI: InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
• InChIKey: TUAMRELNJMMDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(^2H₃)phenol
• IUPAC Traditional name: dimethyl(^2H₃)phenol
• Synonyms: 3,5-Dimethylphenol-2,4,6-d3; 3,5-二甲基苯酚-2,4,6-d3

Database IDs

• CAS Number: 124285-98-9
• MDL Number: MFCD01075477
• PubChem SID: 162229075
• PubChem CID: 15620614

CALCULATED PROPERTIES

• Acid pKa: 10.252546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6965156
• LogD (pH = 7.4): 2.6959171
• Log P: 2.6965232
• Molar Refractivity: 38.1213 cm^3
• Polarizability: 14.486812 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-66 °C(lit.)
• Boiling Point: 222 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2261
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2261 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 125.13 by atom % calculation
• Linear Formula: (CH3)2C6D3OH

DETAILS

Sigma Aldrich - 587907

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.