2-phenoxyacetic acid

• ChemBase ID: 103445
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: OC(=O)COc1ccccc1
• Canonical SMILES: OC(=O)COc1ccccc1
• InChI: InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
• InChIKey: LCPDWSOZIOUXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyacetic acid
• IUPAC Traditional name: phenoxyacetic acid
• Synonyms: Glycolic acid phenyl ether; PHENOXYACETIC ACID; 2-phenoxyacetic acid; Phenoxyacetic acid; 苯氧醋酸; 苯氧乙酸

Database IDs

• CAS Number: 122-59-8
• EC Number: 204-556-7
• MDL Number: MFCD00004296
• Beilstein Number: 907949
• Merck Index: 147254
• PubChem SID: 24887227; 24849763; 24901363; 162103297; 24861187
• PubChem CID: 19188
• FEMA ID: 2872
• Council of Europe Number: 2005
• Flavis Number: 8.049

CALCULATED PROPERTIES

• Acid pKa: 3.6972196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5079351
• LogD (pH = 7.4): -2.0130336
• Log P: 1.2935579
• Molar Refractivity: 38.6058 cm^3
• Polarizability: 15.222086 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100 °C; 98-100 °C(lit.); 98-101°C
• Boiling Point: 285°C
• Flash Point: 165°C(329°F)
• Organoleptic: sour

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AJ2230000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥98%; ≥98.0% (T); 98%; 99%
• Grade: Kosher; NI; PESTANAL®, analytical standard; purum
• Ignition Residue: ≤0.1%
• Linear Formula: C6H5OCH2CO2H

DETAILS

MP Biomedicals - 05205496

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151819

Purity: ~99%
Crystalline
Free Acid

Sigma Aldrich - 158518

Packaging
500 g in poly bottle

Sigma Aldrich - 34366

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH