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

• ChemBase ID: 136444
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: c1ccc(c(c1)O)O
• Canonical SMILES: Oc1ccccc1O
• InChI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
• InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(^2H)oxy](^2H₄)benzene
• IUPAC Traditional name: bis[(^2H)oxy](^2H₄)benzene
• Synonyms: Catechol-d6; 1,2-Dihydroxybenzene-d6

Database IDs

• MDL Number: MFCD00143934
• PubChem SID: 162230714
• PubChem CID: 57607840

CALCULATED PROPERTIES

• Acid pKa: 9.342309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3660531
• LogD (pH = 7.4): 1.3612154
• Log P: 1.3661152
• Molar Refractivity: 30.0198 cm^3
• Polarizability: 11.709488 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.)
• Boiling Point: 245 °C(lit.)
• Flash Point: 127 °C; 260.6 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 21/22-36/38
• Safety Statements: 22-26-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.03 by atom % calculation
• Empirical Formula (Hill Notation): C6D6O2

DETAILS

Sigma Aldrich - 740926

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.