1-[(2H)oxy](2,4,6-2H3)benzene

• ChemBase ID: 134738
• 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: 1-[(^2H)oxy](2,4,6-^2H₃)benzene
• IUPAC Traditional name: 1-[(^2H)oxy](2,4,6-^2H₃)benzene
• Synonyms: Phenol-2,4,6-d3,OD; 苯酚-2,4,6-d3,OD

Database IDs

• CAS Number: 80441-87-8
• MDL Number: MFCD00145097
• PubChem SID: 162229014; 24881355
• PubChem CID: 16217430

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: 11.034553 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: 1.116 g/mL at 25 °C
• Mass Shift: M+4

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 98.06 by atom % calculation
• Linear Formula: D3C6H2OD

DETAILS

Sigma Aldrich - 591742

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.