methyl 2-phenylacetate

• ChemBase ID: 123411
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)(Cc1ccccc1)OC
• Canonical SMILES: COC(=O)Cc1ccccc1
• InChI: InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: CRZQGDNQQAALAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-phenylacetate
• IUPAC Traditional name: methyl phenylacetate
• Synonyms: methyl 2-phenylacetate; Methyl phenylacetate; Methyl 2-phenyl acetate; Methyl benzene acetate; Methyl phenylacetate; Phenylacetic acid methyl ester; 苯乙酸甲酯

Database IDs

• CAS Number: 101-41-7
• EC Number: 202-940-9
• MDL Number: MFCD00008453
• Beilstein Number: 878795
• Merck Index: 147268
• PubChem SID: 162217764; 24901297; 24846797; 24887319
• PubChem CID: 7559
• FEMA ID: 2733
• Wikipedia Title: Methyl_phenylacetate
• Council of Europe Number: 2155
• Flavis Number: 9.783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7568882
• LogD (pH = 7.4): 1.7568882
• Log P: 1.7568882
• Molar Refractivity: 42.1347 cm^3
• Polarizability: 16.612457 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2070 mg/L in water
• Apperance: Colorless liquid
• Melting Point: 50 °C
• Boiling Point: 218 °C(lit.); 218 °C; 218-220°C
• Flash Point: 195.8 °F; 85°C(185°F); 90.6 °C; 91 °C
• Density: 1.055 g/cm^3 (± 0.06); 1.066 g/mL at 20 °C(lit.); 1.067
• Refractive Index: 1.505 (± 0.02) at 20 °C; 1.5070; n20/D 1.503(lit.); n20/D 1.507
• Vapor Pressure: 17.3 Pa
• Organoleptic: honey; jasmine; sweet

Safety Information

• RTECS: AJ3175000
• German water hazard class: 2
• TSCA Listed: 是
• NFPA704:
  

  2

  1

  0
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; ≥99%; ≥99.0% (GC); 99%
• Grade: FG; Halal; Kosher; NI; purum; ReagentPlus®
• Linear Formula: C6H5CH2CO2CH3

DETAILS

Sigma Aldrich - 108057

Packaging
100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - W273309

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum