methyl 2,2-diphenylacetate

• ChemBase ID: 149902
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: COC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
• InChIKey: AORIUCNKPVHMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-diphenylacetate
• IUPAC Traditional name: methyl 2,2-diphenylacetate
• Synonyms: Methyl diphenylacetate; Diphenylacetic acid methyl ester; 二苯基乙酸甲酯

Database IDs

• CAS Number: 3469-00-9
• EC Number: 222-431-5
• MDL Number: MFCD00025869
• PubChem SID: 24864084; 162244064
• PubChem CID: 77019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4336784
• LogD (pH = 7.4): 3.4336784
• Log P: 3.4336784
• Molar Refractivity: 66.8042 cm^3
• Polarizability: 26.223288 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C; 59-62 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: (C6H5)2CHCO2CH3

DETAILS

Sigma Aldrich - 386359

Packaging
10, 50 g in glass bottle