dimethyl(2H3)phenol

• ChemBase ID: 139717
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: c1cc(c(cc1C)C)O
• Canonical SMILES: Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
• InChIKey: KUFFULVDNCHOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93951-75-8
• MDL Number: MFCD00142826
• PubChem SID: 162233965; 24882132
• PubChem CID: 16217610

CALCULATED PROPERTIES

• Acid pKa: 10.714242
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6965206
• LogD (pH = 7.4): 2.6963139
• Log P: 2.6965232
• Molar Refractivity: 38.1213 cm^3
• Polarizability: 14.48637 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-23 °C(lit.)
• Boiling Point: 211-212 °C(lit.)
• Mass Shift: M+3

Safety Information

• UN Number: 2261
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• 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
• Empirical Formula (Hill Notation): C8D3H7O

DETAILS

Sigma Aldrich - 613975

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.