2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 75265
• Molecular Formular: C6H4O4
• Molecular Mass: 140.09356
• Monoisotopic Mass: 140.01095861
• SMILES: O=C1C(=CC(=O)C(=C1)O)O
• Canonical SMILES: OC1=CC(=O)C(=CC1=O)O
• InChI: InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H
• InChIKey: QFSYADJLNBHAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,5-dihydroxy-1,4-benzoquinone
• Synonyms: 2,5-Dihydroxy-1,4-benzoquinone; 2,5-Dihydroxy-1,4-benzoquinone; 2,5-Dihydroxy-p-benzoquinone; 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione; 2,5-二羟基-1,4-苯醌; 2,5-二羟基苯醌

Database IDs

• CAS Number: 615-94-1
• EC Number: 210-454-3
• MDL Number: MFCD00001598
• Beilstein Number: 1939229
• PubChem SID: 24851694; 162040183
• PubChem CID: 69213
• Chemspider ID: 62426
• Wikipedia Title: 2,5-Dihydroxy-1,4-benzoquinone

CALCULATED PROPERTIES

• Acid pKa: 5.028359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6108195
• LogD (pH = 7.4): -2.3618684
• Log P: -0.0132015515
• Molar Refractivity: 34.9636 cm^3
• Polarizability: 12.096641 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.); ca 220°C subl.

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37-60; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (HO)2C6H2(=O)2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05205669

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 195464

Packaging
25, 100 g in glass bottle