3-phenoxypropanoic acid

• ChemBase ID: 50240
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(CCOc1ccccc1)O
• Canonical SMILES: OC(=O)CCOc1ccccc1
• InChI: InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• InChIKey: BUSOTUQRURCMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxypropanoic acid
• IUPAC Traditional name: β-phenoxypropionic acid
• Synonyms: 3-Phenoxypropanoic acid; 3-PHENOXYPROPIONIC ACID; 3-Phenoxypropionic acid; 3-Phenoxypropionic acid; 3-苯氧基丙酸

Database IDs

• CAS Number: 7170-38-9
• EC Number: 230-518-4
• MDL Number: MFCD00002769
• Beilstein Number: 1638040
• PubChem SID: 24898220; 162055003
• PubChem CID: 81596

CALCULATED PROPERTIES

• Acid pKa: 4.2149687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22604144
• LogD (pH = 7.4): -1.4926451
• Log P: 1.5305706
• Molar Refractivity: 43.3052 cm^3
• Polarizability: 17.055323 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-99°C; 98-100 °C(lit.); 98-100°C
• Boiling Point: 235-245 °C(lit.); 235-245°C; 243-245°C

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
• TSCA Listed: false; 否
• 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: 98%; 98+%; 99%
• Linear Formula: C6H5OCH2CH2CO2H

DETAILS

MP Biomedicals - 05216610

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P16001

Packaging
25 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P16001.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.