1,4-diphenyl benzene-1,4-dicarboxylate

• ChemBase ID: 107322
• Molecular Formular: C20H14O4
• Molecular Mass: 318.32276
• Monoisotopic Mass: 318.08920893
• SMILES: O=C(Oc1ccccc1)c1ccc(cc1)C(=O)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C20H14O4/c21-19(23-17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(22)24-18-9-5-2-6-10-18/h1-14H
• InChIKey: HPGJOUYGWKFYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diphenyl benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-diphenyl benzene-1,4-dicarboxylate
• Synonyms: DIPHENYL TEREPHTHALATE; Terephthalic acid diphenyl ester; Diphenyl terephthalate; 对苯二甲酸二苯酯

Database IDs

• CAS Number: 1539-04-4
• EC Number: 216-264-7
• MDL Number: MFCD00016574
• Beilstein Number: 1889204
• PubChem SID: 162093370
• PubChem CID: 73757

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: 34.6278 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05203328

MP Biomedicals Rare Chemical collection