2-(4-phenoxyphenyl)acetic acid

• ChemBase ID: 9443
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1c(ccc(Oc2ccccc2)c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)10-11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
• InChIKey: VARVNFDGRLLTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenoxyphenyl)acetic acid
• IUPAC Traditional name: (4-phenoxyphenyl)acetic acid
• Synonyms: 4-Phenoxyphenylacetic acid; 4-Phenoxybenzeneacetic Acid; (4-Phenoxyphenyl)acetic Acid; 4-(Carboxymethyl)diphenyl Ether; 4-Phenoxyphenylethanoic Acid; NSC 43857; p-Phenyloxyphenylacetic Acid; p-Phenyloxyphenylacetic Acid; 2-(4-Phenoxyphenyl)acetic acid; 4-Phenoxyphenylacetic acid; 2-(4-苯氧基苯基)乙酸; 4-苯氧基苯乙酸

Database IDs

• CAS Number: 6328-74-1
• MDL Number: MFCD00079779
• PubChem SID: 160972750; 24884709
• PubChem CID: 239077

CALCULATED PROPERTIES

• Acid pKa: 3.7596471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.370104
• LogD (pH = 7.4): -0.16916896
• Log P: 3.1112814
• Molar Refractivity: 63.6064 cm^3
• Polarizability: 24.843052 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-79 °C; 72-79°C; 79-81°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50; 36/37/38
• Safety Statements: 26-37; 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5OC6H4CH2CO2H

DETAILS

Sigma Aldrich - 665053

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - P318810

p-Phenyloxyphenylacetic Acid is an arylaliphatic acid used in the preperation of protential inhibitors of collagen-induced aggregation of human thrombocytes. p-Phenyloxyphenylacetic Acid is a predicted metabolite of 6-Amino-4-(4-phenoxyphenylethylamino)qu

REFERENCES

• Kuchar, M. et al.: Ces.-Slov. Farm., 32, 116 (1983)