5-(4-carboxyphenyl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 142919
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c1cc(ccc1c1cc(cc(c1)C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H10O6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)
• InChIKey: LQEZHWGJSWHXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-carboxyphenyl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(4-carboxyphenyl)benzene-1,3-dicarboxylic acid
• Synonyms: Biphenyl-3,4′,5-tricarboxylic acid; 3,4′,5-联苯三羧酸

Database IDs

• CAS Number: 677010-20-7
• MDL Number: MFCD16621432
• PubChem SID: 162237145
• PubChem CID: 17960152

CALCULATED PROPERTIES

• Acid pKa: 3.37194
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0926013
• LogD (pH = 7.4): -6.905323
• Log P: 2.59322
• Molar Refractivity: 72.9628 cm^3
• Polarizability: 28.286371 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H10O6

DETAILS

Sigma Aldrich - 714747

Packaging
500 mg in glass bottle
Protocols & Applications
Selected Applications of MOFs in Sustainable Energy Technologies
Metal Organic Framework Linkers Technology Spotlight