2-phenoxypropanoic acid

• ChemBase ID: 21724
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(C(Oc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccccc1
• InChI: InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
• InChIKey: SXERGJJQSKIUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypropanoic acid
• IUPAC Traditional name: 2-phenoxypropionic acid
• Synonyms: 2-Phenoxypropionic acid; α-PHENOXYPROPIONIC ACID; 2-Phenoxypropanoic acid; 2-phenoxypropionic acid; 2-苯氧基丙酸

Database IDs

• CAS Number: 940-31-8
• EC Number: 213-370-5
• MDL Number: MFCD00002643
• Beilstein Number: 3198799; 5734971
• PubChem SID: 160985031; 24851337
• PubChem CID: 13658

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.776915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13782735
• LogD (pH = 7.4): -1.41051
• Log P: 1.8623221
• Molar Refractivity: 43.0997 cm^3
• Polarizability: 17.0547 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Melting Point: 112-115 °C(lit.); 114-116 °C; 116-119°C
• Boiling Point: 265 °C(lit.); 265°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: UF6515000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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

Product Information

• Purity: ≥98%; ≥99.0% (HPLC); 98%
• Grade: puriss.
• Linear Formula: C6H5OCH(CH3)CO2H

DETAILS

MP Biomedicals - 05209417

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 197149

Packaging
50 g in glass bottle