(2H4)cyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 148921
• Molecular Formular: C6H4O2
• Molecular Mass: 108.09476
• Monoisotopic Mass: 108.02112937
• SMILES: C1=CC(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)C=C1
• InChI: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChIKey: AZQWKYJCGOJGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: (^2H₄)cyclohexa-2,5-diene-1,4-dione
• Synonyms: 1,4-Benzoquinone-d4; p-Benzoquinone-d4; 1,4-苯醌-d4; 对苯醌-d4

Database IDs

• CAS Number: 2237-14-1
• MDL Number: MFCD00142542
• PubChem SID: 162243092; 24868446
• PubChem CID: 12200666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0241138
• LogD (pH = 7.4): 1.0241138
• Log P: 1.0241138
• Molar Refractivity: 31.0288 cm^3
• Polarizability: 10.729253 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)
• Flash Point: 170.6 °F; 77 °C
• Mass Shift: M+4

Safety Information

• UN Number: 2587
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H331-H335-H400
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 2587 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 112.04 by atom % calculation
• Empirical Formula (Hill Notation): C6D4O2

DETAILS

Sigma Aldrich - 448974

Packaging
500 mg 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.