1,2-dibenzyl benzene-1,2-dicarboxylate

• ChemBase ID: 301974
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c1ccc(cc1)COC(=O)c1ccccc1C(=O)OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2
• InChIKey: UCVPKAZCQPRWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibenzyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: dibenzyl phthalate
• Synonyms: Phthalic acid dibenzyl ester; Dibenzyl phthalate; 邻苯二甲酸二苄酯

Database IDs

• CAS Number: 523-31-9
• EC Number: 208-344-5
• MDL Number: MFCD00014437
• Beilstein Number: 2338250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.429146
• LogD (pH = 7.4): 5.429146
• Log P: 5.429146
• Molar Refractivity: 99.3338 cm^3
• Polarizability: 38.35094 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40-42°C
• Boiling Point: 276-278°C/15mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%