2,5-dihydroxybenzene-1,4-dicarboxylic acid

• ChemBase ID: 146269
• Molecular Formular: C8H6O6
• Molecular Mass: 198.12964
• Monoisotopic Mass: 198.01643791
• SMILES: c1c(c(cc(c1O)C(=O)O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(O)c(cc1O)C(=O)O
• InChI: InChI=1S/C8H6O6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
• InChIKey: OYFRNYNHAZOYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydroxybenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2,5-dihydroxybenzene-1,4-dicarboxylic acid
• Synonyms: 2,5-Dihydroxy-1,4-benzenedicarboxylic acid; 2,5-Dihydroxyterephthalic acid; 2,5-二羟对酞酸; 2,5-二羟基对苯二甲酸

Database IDs

• CAS Number: 610-92-4
• EC Number: 210-239-4
• MDL Number: MFCD00132933
• PubChem SID: 162240468; 24863866
• PubChem CID: 69131

CALCULATED PROPERTIES

• Acid pKa: 1.8001841
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.7298346
• LogD (pH = 7.4): -5.0125256
• Log P: 1.981281
• Molar Refractivity: 44.5322 cm^3
• Polarizability: 16.468658 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °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: 98%
• Linear Formula: (HO)2C6H2-1,4-(CO2H)2

DETAILS

Sigma Aldrich - 382132

Packaging
5, 25 g in glass bottle
Protocols & Applications
Metal Organic Framework Linkers Technology Spotlight