1,2-dibenzyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 156918
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c1ccc(c(c1)C(=O)OCc1ccccc1)C(=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 (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dibenzyl (^2H₄)phthalate
• Synonyms: Dibenzyl phthalate-3,4,5,6-d4; 邻苯二甲酸二苄酯-3,4,5,6-d4

Database IDs

• CAS Number: 1015854-62-2
• MDL Number: MFCD03428192
• PubChem SID: 162251055
• PubChem CID: 71312366

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: 38.374897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C22D4H14O4