1,2-diphenyl benzene-1,2-dicarboxylate

• ChemBase ID: 103223
• Molecular Formular: C20H14O4
• Molecular Mass: 318.32276
• Monoisotopic Mass: 318.08920893
• SMILES: O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H
• InChIKey: DWNAQMUDCDVSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diphenyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: diphenyl phthalate
• Synonyms: Diphenyl phthalate; DIPHENYL PHTHALATE; 邻苯二甲酸二苯酯

Database IDs

• CAS Number: 84-62-8
• EC Number: 201-546-4
• MDL Number: MFCD00003038
• Beilstein Number: 2473390
• PubChem SID: 162090332; 24846711; 24862624
• PubChem CID: 6778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.296117
• LogD (pH = 7.4): 5.296117
• Log P: 5.296117
• Molar Refractivity: 89.6638 cm^3
• Polarizability: 34.6303 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TI1935000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: C6H4-1,2-(CO2C6H5)2

DETAILS

MP Biomedicals - 02150982

Reagent to convert amino acids into their phthaloyl derivatives.

Sigma Aldrich - 105880

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 36617

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH