2-methoxyphenyl 2-phenylacetate

• ChemBase ID: 151088
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: COc1ccccc1OC(=O)Cc1ccccc1
• Canonical SMILES: COc1ccccc1OC(=O)Cc1ccccc1
• InChI: InChI=1S/C15H14O3/c1-17-13-9-5-6-10-14(13)18-15(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
• InChIKey: KNVYLIIBQXVDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyphenyl 2-phenylacetate
• IUPAC Traditional name: 2-methoxyphenyl 2-phenylacetate
• Synonyms: Guaiacyl phenylacetate; 苯乙酸愈创木酯

Database IDs

• CAS Number: 4112-89-4
• EC Number: 223-898-8
• MDL Number: MFCD00025724
• PubChem SID: 162245246; 24901125
• PubChem CID: 61331
• FEMA ID: 2535
• Council of Europe Number: 238
• Flavis Number: 9.711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2571754
• LogD (pH = 7.4): 3.2571754
• Log P: 3.2571754
• Molar Refractivity: 68.3755 cm^3
• Polarizability: 26.865803 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Organoleptic: meaty; smoky

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Kosher
• Linear Formula: C6H5CH2CO2C6H4-2-(OCH3)

DETAILS

Sigma Aldrich - W253502

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in fiber drum