dibenzyl oxalate

• ChemBase ID: 146836
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1ccc(cc1)COC(=O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: ZYZXGWGQYNTGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl oxalate
• IUPAC Traditional name: dibenzyl oxalate
• Synonyms: Dibenzyl oxalate; Dibenzyl oxalate; 草酸二苄酯

Database IDs

• CAS Number: 7579-36-4
• EC Number: 411-720-3
• MDL Number: MFCD00426620
• PubChem SID: 162241028; 24873995
• PubChem CID: 82058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9436495
• LogD (pH = 7.4): 3.9436495
• Log P: 3.9436495
• Molar Refractivity: 73.202 cm^3
• Polarizability: 28.809982 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.)
• Boiling Point: 235 °C/14 mmHg(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CO2CH2C6H5)2

DETAILS

Sigma Aldrich - 518034

Packaging
25 g in glass bottle