4-[3-(4-carboxyphenoxy)propoxy]benzoic acid

• ChemBase ID: 142887
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1cc(ccc1C(=O)O)OCCCOc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H16O6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H,18,19)(H,20,21)
• InChIKey: VBISQLWPGDULSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid
• IUPAC Traditional name: 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid
• Synonyms: 1,3-Bis(4-carboxyphenoxy)propane; 1,3-双(4-羧基苯氧基)丙烷

Database IDs

• CAS Number: 3753-81-9
• MDL Number: MFCD00089995
• PubChem SID: 24884111; 162237113
• PubChem CID: 68610

CALCULATED PROPERTIES

• Acid pKa: 4.061341
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5019381
• LogD (pH = 7.4): -2.9986925
• Log P: 2.8347497
• Molar Refractivity: 82.4512 cm^3
• Polarizability: 31.502844 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 °C(lit.)

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-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H16O6

DETAILS

Sigma Aldrich - 655538

Application
Building block for polyanhydrides, a class of bioerodible polymer with drug delivery applications.1,2
Packaging
5 g in glass bottle