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

• ChemBase ID: 134976
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: c1cc(cc(c1)O)O
• Canonical SMILES: Oc1cccc(c1)O
• InChI: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
• InChIKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(^2H)oxy](^2H₄)benzene
• IUPAC Traditional name: bis[(^2H)oxy](^2H₄)benzene
• Synonyms: 1,3-Benzenediol-d6; 3-Hydroxyphenol-d6; Resorcin-d6; Rezorsine-d6; Rodol RS-d6; m-Benzenediol-d6; m-Dihydroxybenzene-d6; m-Hydroquinone-d6; m-Hydroxyphenol-d6; m-Phenylenediol-d6; Resorcinol-d6; 1,3-Dihydroxybenzene-d6; Resorcinol-d6; 1,3-二羟基苯-d6; 间苯二酚-d6

Database IDs

• CAS Number: 70938-00-0
• MDL Number: MFCD01311691
• PubChem SID: 162229251
• PubChem CID: 59844839

CALCULATED PROPERTIES

• Acid pKa: 9.264285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.366041
• LogD (pH = 7.4): 1.3602526
• Log P: 1.3661152
• Molar Refractivity: 30.0198 cm^3
• Polarizability: 11.710919 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112 °C(lit.)
• Boiling Point: 178 °C/16 mmHg(lit.)
• Flash Point: 127 °C; 260.6 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2876
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/38-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• RID/ADR: UN 2876 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 614319

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.

Toronto Research Chemicals - R144704

Labelled analogue of Resorcinol, a benzene derivative used as keratolytic and antiseborrheic. Also used in veterinary medicine as a topical antipruritic and antiseptic (has been used as intestinal antiseptic).

REFERENCES

• Strakosch, E.A. et al.: Arch. Dermat. Syphil., 48, 393 (1943)
• Dyson, G.M.: Pharm. J., 120, 582 (1943)
• Sabalitschka, T. et al.: Pharmazeutiche Zeitung, 81, 335 (1943)