5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 71368
• Molecular Formular: C16H10O8
• Molecular Mass: 330.2458
• Monoisotopic Mass: 330.03756728
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)c1cc(cc(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(=O)O)c1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C16H10O8/c17-13(18)9-1-7(2-10(5-9)14(19)20)8-3-11(15(21)22)6-12(4-8)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
• InChIKey: QURGMSIQFRADOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
• Synonyms: Biphenyl-3,3',5,5'-tetracarboxylic acid; Biphenyl-3,3′,5,5′-tetracarboxylic acid; 3,3′,5,5′-联苯四羧酸

Database IDs

• CAS Number: 4371-28-2
• MDL Number: MFCD16621475
• PubChem SID: 162036958
• PubChem CID: 15840397

CALCULATED PROPERTIES

• Acid pKa: 3.1702428
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.2364593
• LogD (pH = 7.4): -10.515331
• Log P: 2.2508028
• Molar Refractivity: 80.219 cm^3
• Polarizability: 30.714405 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: >400 °C

Safety Information

• Storage Warning: IRRITANT, MARINE POLLUTANT
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H10O8

DETAILS

Sigma Aldrich - 720968

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