methyl 2-phenoxyacetate

• ChemBase ID: 7902
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1cccc(c1)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccccc1
• InChI: InChI=1S/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: BZCKRPHEZOHHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-phenoxyacetate
• IUPAC Traditional name: methyl phenoxyacetate
• Synonyms: Methyl phenoxyacetate; Methyl phenoxyacetate; 苯氧乙酸甲酯

Database IDs

• CAS Number: 2065-23-8
• EC Number: 218-176-4
• MDL Number: MFCD00010227
• PubChem SID: 160971209; 24856660
• PubChem CID: 16365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4394519
• LogD (pH = 7.4): 1.4394519
• Log P: 1.4394519
• Molar Refractivity: 43.3749 cm^3
• Polarizability: 17.30228 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 243 °C(lit.); 243°C
• Flash Point: >113 °C; >235.4 °F
• Density: 1.149; 1.149 g/mL at 25 °C(lit.)
• Refractive Index: 1.5140; n20/D 1.514(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: true
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99%; 99%
• Linear Formula: C6H5OCH2CO2CH3

DETAILS

Sigma Aldrich - 275638

Packaging
10, 50 mL in glass bottle