5-[(3,5-dicarboxyphenyl)methyl]benzene-1,3-dicarboxylic acid

• ChemBase ID: 143566
• Molecular Formular: C17H12O8
• Molecular Mass: 344.27238
• Monoisotopic Mass: 344.05321734
• SMILES: c1c(cc(cc1C(=O)O)C(=O)O)Cc1cc(cc(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(Cc2cc(cc(c2)C(=O)O)C(=O)O)cc(c1)C(=O)O
• InChI: InChI=1S/C17H12O8/c18-14(19)10-2-8(3-11(6-10)15(20)21)1-9-4-12(16(22)23)7-13(5-9)17(24)25/h2-7H,1H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
• InChIKey: RAESDWWKTFZWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dicarboxyphenyl)methyl]benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-[(3,5-dicarboxyphenyl)methyl]benzene-1,3-dicarboxylic acid
• Synonyms: Linker for PCN-12 MOF; 3,3′,5,5′-Tetracarboxydiphenylmethane

Database IDs

• CAS Number: 10397-52-1
• MDL Number: MFCD19053170
• PubChem SID: 162237784
• PubChem CID: 15840395

CALCULATED PROPERTIES

• Acid pKa: 3.2322924
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.559035
• LogD (pH = 7.4): -9.944375
• Log P: 2.6953714
• Molar Refractivity: 84.82 cm^3
• Polarizability: 31.203358 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324-331 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43-50
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H400
• GHS Precautionary statements: P273-P280

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C17H12O8

DETAILS

Sigma Aldrich - 731706

Packaging
500 mg in glass bottle