1,3-diphenyl benzene-1,3-dicarboxylate

• ChemBase ID: 107624
• Molecular Formular: C20H14O4
• Molecular Mass: 318.32276
• Monoisotopic Mass: 318.08920893
• SMILES: O=C(Oc1ccccc1)c1cc(ccc1)C(=O)Oc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H
• InChIKey: FHESUNXRPBHDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diphenyl benzene-1,3-dicarboxylate
• Synonyms: DIPHENYL ISOPHTHALATE; Diphenyl isophthalate; 间苯二甲酸二苯酯

Database IDs

• CAS Number: 744-45-6
• EC Number: 212-014-6
• MDL Number: MFCD00046051
• PubChem SID: 24865758; 162093671
• PubChem CID: 69779

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: 34.627075 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 136-138 °C(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+%; 97%; 99%
• Linear Formula: C6H4-1,3-(CO2C6H5)2

DETAILS

MP Biomedicals - 05204383

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 411698

Packaging
25 g in poly bottle