(4-methoxyphenyl)methyl 2-phenylacetate

• ChemBase ID: 145175
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: COc1ccc(cc1)COC(=O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)COC(=O)Cc1ccccc1
• InChI: InChI=1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
• InChIKey: VCYWCSZLXMMLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)methyl 2-phenylacetate
• IUPAC Traditional name: (4-methoxyphenyl)methyl 2-phenylacetate
• Synonyms: 4-Methoxybenzyl phenylacetate; 苯乙酸茴香酯

Database IDs

• CAS Number: 102-17-0
• EC Number: 203-010-5
• MDL Number: MFCD00053679
• PubChem SID: 162239385; 24870387
• PubChem CID: 7599

CALCULATED PROPERTIES

• Log P: 3.32369
• Molar Refractivity: 73.2105 cm^3
• Polarizability: 28.72353 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.32369
• LogD (pH = 7.4): 3.32369

PROPERTIES

Physical Property

• Boiling Point: 370 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.128 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.559(lit.)

Safety Information

• RTECS: AJ3000000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2CO2CH2C6H4OCH3

DETAILS

Sigma Aldrich - 467197

Packaging
5, 25 mL in glass bottle