1-(2H3)methyl-3-[(2H)oxy](2H4)benzene

• ChemBase ID: 137218
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: c1cc(cc(c1)O)C
• Canonical SMILES: Cc1cccc(c1)O
• InChI: InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
• InChIKey: RLSSMJSEOOYNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-3-[(^2H)oxy](^2H₄)benzene
• IUPAC Traditional name: 1-(^2H₃)methyl-3-[(^2H)oxy](^2H₄)benzene
• Synonyms: 3-Methylphenol-d8; m-Cresol-d8; 3-甲基苯酚-d8; 间甲酚-d8

Database IDs

• CAS Number: 302911-90-6
• MDL Number: MFCD00239402
• PubChem SID: 162231483; 24868390
• PubChem CID: 16212923

CALCULATED PROPERTIES

• Acid pKa: 10.134322
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1830919
• LogD (pH = 7.4): 2.1823065
• Log P: 2.183102
• Molar Refractivity: 33.0801 cm^3
• Polarizability: 12.88485 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-10 °C(lit.)
• Boiling Point: 203 °C(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.126 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.538(lit.)
• Mass Shift: M+8

Safety Information

• UN Number: 2076
• 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 2076 6.1/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.03 by atom % calculation
• Linear Formula: CD3C6D4OD

DETAILS

Sigma Aldrich - 448192

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.