(2,4,6-2H3)phenol

• ChemBase ID: 148545
• Molecular Formular: C6H6O
• Molecular Mass: 94.11124
• Monoisotopic Mass: 94.04186481
• SMILES: c1ccc(cc1)O
• Canonical SMILES: Oc1ccccc1
• InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
• InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-^2H₃)phenol
• IUPAC Traditional name: (2,4,6-^2H₃)phenol
• Synonyms: Phenol-2,4,6-d3; 苯酚-2,4,6-d3

Database IDs

• CAS Number: 7329-50-2
• MDL Number: MFCD00084163
• PubChem SID: 24872570; 162242720
• PubChem CID: 12205413

CALCULATED PROPERTIES

• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 28.0389 cm^3
• Polarizability: 10.956011 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42 °C(lit.)
• Boiling Point: 182 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.105 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1671
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34-48/20/21/22-68
• Safety Statements: 24/25-26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331-H341-H373
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 1671 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 97.07 by atom % calculation
• Linear Formula: D3C6H2OH

DETAILS

Sigma Aldrich - 490512

Packaging
250 mg 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.