4-phenoxybenzoic acid

• ChemBase ID: 52529
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: C(=O)(c1ccc(cc1)Oc1ccccc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
• InChIKey: RYAQFHLUEMJOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybenzoic acid
• IUPAC Traditional name: P-phenoxybenzoic acid
• Synonyms: 4-Phenoxybenzoic acid; 4-Phenoxybenzoic acid; 4-Carboxydiphenyl ether; 4-苯氧基苯甲酸

Database IDs

• CAS Number: 2215-77-2
• EC Number: 218-682-5
• MDL Number: MFCD00002539
• Beilstein Number: 2212463
• PubChem SID: 24854791; 162057292
• PubChem CID: 75182

CALCULATED PROPERTIES

• Acid pKa: 4.298824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9054717
• LogD (pH = 7.4): 0.16726635
• Log P: 3.131116
• Molar Refractivity: 59.555 cm^3
• Polarizability: 22.975433 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164°C; 161-163°C; 163 - 165°C; 163-165 °C(lit.); 163-165°C
• Hydrophobicity(logP): 3.983

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: C6H5OC6H4CO2H

DETAILS

Sigma Aldrich - 246182

Packaging
5, 25 g in glass bottle