bis[(2H)oxy](2H4)benzene

• ChemBase ID: 138261
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: c1cc(ccc1O)O
• Canonical SMILES: Oc1ccc(cc1)O
• InChI: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
• InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(^2H)oxy](^2H₄)benzene
• IUPAC Traditional name: bis[(^2H)oxy](^2H₄)benzene
• Synonyms: 1,4-Dihydroxybenzene-d6; Hydroquinone-d6; 1,4-二羟基苯-d6; 氢醌-d6

Database IDs

• CAS Number: 71589-26-9
• MDL Number: MFCD00144462
• PubChem SID: 162232518; 24868701
• PubChem CID: 11389380

CALCULATED PROPERTIES

• Acid pKa: 9.676284
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3660864
• LogD (pH = 7.4): 1.3638346
• Log P: 1.3661152
• Molar Refractivity: 30.0198 cm^3
• Polarizability: 11.711463 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-177 °C(lit.)
• Boiling Point: 285 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-40-41-43-50-68
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H341-H351-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.03 by atom % calculation
• Linear Formula: C6D4(OD)2

DETAILS

Sigma Aldrich - 452440

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.