4-methylphenyl 2-phenylacetate

• ChemBase ID: 107271
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: Cc1ccc(OC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Oc1ccc(cc1)C
• InChI: InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: OJEQSSJFSNLMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl 2-phenylacetate
• IUPAC Traditional name: 4-methylphenyl 2-phenylacetate
• Synonyms: p-CRESYL PHENYLACETATE; p-Tolyl phenylacetate; 苯乙酸对甲苯酯

Database IDs

• CAS Number: 101-94-0
• EC Number: 202-990-1
• MDL Number: MFCD00025983
• PubChem SID: 162094524; 24901199
• PubChem CID: 60997
• FEMA ID: 3077
• Council of Europe Number: 236
• Flavis Number: 9.709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.928268
• LogD (pH = 7.4): 3.928268
• Log P: 3.928268
• Molar Refractivity: 66.9535 cm^3
• Polarizability: 26.126131 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.)
• Organoleptic: hyacinth

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: FDA 21 CFR (163.11)

Product Information

• Purity: ≥99%
• Linear Formula: C6H5CH2CO2C6H4CH3

DETAILS

MP Biomedicals - 05203158

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W307718

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