4-{[6-(4-carboxyphenoxy)hexyl]oxy}benzoic acid

• ChemBase ID: 142620
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: c1cc(ccc1C(=O)O)OCCCCCCOc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22O6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H,21,22)(H,23,24)
• InChIKey: FQJXYULOQZUKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(4-carboxyphenoxy)hexyl]oxy}benzoic acid
• IUPAC Traditional name: 4-{[6-(4-carboxyphenoxy)hexyl]oxy}benzoic acid
• Synonyms: CPH; 1,6-Bis(p-carboxyphenoxy)hexane; 1,6-双(对-羧基苯氧基)己烷

Database IDs

• CAS Number: 74774-53-1
• MDL Number: MFCD08276781
• PubChem SID: 162236846; 24884113
• PubChem CID: 194724

CALCULATED PROPERTIES

• Acid pKa: 4.061465
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9086674
• LogD (pH = 7.4): -1.592006
• Log P: 4.2412496
• Molar Refractivity: 96.2978 cm^3
• Polarizability: 37.001766 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-290 °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: 43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 90%
• Linear Formula: HO2CC6H4O(CH2)6OC6H4CO2H

DETAILS

Sigma Aldrich - 655546

Application
Building block for polyanhydrides, a class of bioerodible polymer with drug delivery applications.1
Packaging
5 g in glass bottle