2-(3-phenoxyphenyl)acetic acid

• ChemBase ID: 9442
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1cc(cc(c1)CC(=O)O)Oc1ccccc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
• InChIKey: LEMRHTTWKDVQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenoxyphenyl)acetic acid
• IUPAC Traditional name: (3-phenoxyphenyl)acetic acid
• Synonyms: 3-Phenoxyphenylacetic acid; 3-Phenoxyphenylacetic acid; 3-苯氧基苯乙酸

Database IDs

• CAS Number: 32852-81-6
• MDL Number: MFCD00016826
• Beilstein Number: 2730540
• PubChem SID: 24881301; 160972749
• PubChem CID: 141749

CALCULATED PROPERTIES

• Acid pKa: 3.9182093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5231326
• LogD (pH = 7.4): -0.09280714
• Log P: 3.1112814
• Molar Refractivity: 63.6064 cm^3
• Polarizability: 24.843075 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C; 88-90°C; 88-91 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• 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: 98%
• Linear Formula: C6H5OC6H4CO2H

DETAILS

Sigma Aldrich - 590827

Packaging
1, 5 g in glass bottle