(2H4)benzene-1,4-diol

• ChemBase ID: 139697
• 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: (^2H₄)benzene-1,4-diol
• IUPAC Traditional name: (^2H₄)benzene-1,4-diol
• Synonyms: Hydroquinone-d4-(ring-d4); 氢醌-d4 (环-d4)

Database IDs

• CAS Number: 25294-85-3
• EC Number: 204-617-8
• MDL Number: MFCD00144463
• PubChem SID: 24882142; 162233945
• PubChem CID: 12205426

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: 11.561432 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• 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
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 114.06 by atom % calculation
• Empirical Formula (Hill Notation): C6D4H2O2

DETAILS

Sigma Aldrich - 614386

Packaging
1 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.