2-hydroxybenzene-1,4-dicarboxylic acid

• ChemBase ID: 69718
• Molecular Formular: C8H6O5
• Molecular Mass: 182.13024
• Monoisotopic Mass: 182.02152329
• SMILES: C(=O)(c1c(cc(C(=O)O)cc1)O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
• InChIKey: CDOWNLMZVKJRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2-hydroxybenzene-1,4-dicarboxylic acid
• Synonyms: 2-Hydroxy-1,4-benzenedicarboxylic acid; H2BDC-OH; 2-Hydroxyterephthalic acid; 2-Hydroxyterephthalic acid; 2-Hydroxybenzene-1,4-dicarboxylic acid; 2,5-Dicarboxyphenol

Database IDs

• CAS Number: 636-94-2
• MDL Number: MFCD09835368
• PubChem SID: 162035443
• PubChem CID: 97257

CALCULATED PROPERTIES

• Acid pKa: 2.3032925
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8008704
• LogD (pH = 7.4): -4.9787936
• Log P: 1.6348463
• Molar Refractivity: 42.5513 cm^3
• Polarizability: 15.768771 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 312-317 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H6O5

DETAILS

Sigma Aldrich - 752525

包装
1 g in glass bottle