1-(2H3)methyl-4-[(2H)oxy](2H4)benzene

• ChemBase ID: 137104
• 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-(^2H₃)methyl-4-[(^2H)oxy](^2H₄)benzene
• IUPAC Traditional name: 1-(^2H₃)methyl-4-[(^2H)oxy](^2H₄)benzene
• Synonyms: 4-Methylphenol-d8; p-Cresol-d8; 4-甲基苯酚-d8; 对甲酚-d8

Database IDs

• CAS Number: 190780-66-6
• MDL Number: MFCD00145073
• PubChem SID: 24868392; 162231369
• PubChem CID: 16212924

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: 12.885747 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.)
• Flash Point: 193 °F; 89 °C
• Density: 1.126 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.537(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3455
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-34
• Safety Statements: 36/37/39-45
• RID/ADR: UN 3455 6.1/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 448206

Packaging
5 g in glass bottle
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.