2-(hydroxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 149237
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: COC1=CC(=O)C=C(C1=O)CO
• Canonical SMILES: OCC1=CC(=O)C=C(C1=O)OC
• InChI: InChI=1S/C8H8O4/c1-12-7-3-6(10)2-5(4-9)8(7)11/h2-3,9H,4H2,1H3
• InChIKey: PXEBZHWTQGYVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-(hydroxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
• Synonyms: 2-Hydroxymethyl-6-methoxy-1,4-benzoquinone; 2-羟甲基-6-甲氧基-1,4-苯醌

Database IDs

• CAS Number: 50827-57-1
• MDL Number: MFCD00012284
• PubChem SID: 24858466; 162243405
• PubChem CID: 321309

CALCULATED PROPERTIES

• Acid pKa: 14.905515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26693714
• LogD (pH = 7.4): -0.26693717
• Log P: -0.26693714
• Molar Refractivity: 43.8792 cm^3
• Polarizability: 15.793163 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 305979

Packaging
1 g in glass bottle