4-(4-carboxyphenoxy)benzoic acid

• ChemBase ID: 52525
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: O(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: WVDRSXGPQWNUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carboxyphenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-carboxyphenoxy)benzoic acid
• Synonyms: 4,4'-Oxydibenzoic acid; 4,4′-Oxybis(benzoic acid); 4,4'-Oxybis(benzoic acid); 4,4'-Dicarboxydiphenyl ether; (Diphenyl ether)-4,4'-dicarboxylic acid; 4,4'-Oxybis(benzoic acid); 4,4′-二苯醚二甲酸; 4,4'-二苯醚二甲酸

Database IDs

• CAS Number: 2215-89-6
• EC Number: 218-683-0
• MDL Number: MFCD00013988
• Beilstein Number: 2218315
• PubChem SID: 162057288; 24862453
• PubChem CID: 75183

CALCULATED PROPERTIES

• Acid pKa: 3.9975665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33728242
• LogD (pH = 7.4): -3.1390202
• Log P: 2.788699
• Molar Refractivity: 66.8112 cm^3
• Polarizability: 25.348965 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329-330°C; 329-332°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 98+%; 99%
• Linear Formula: O(C6H4CO2H)2

DETAILS

Sigma Aldrich - 364762

Packaging
100 g in poly bottle