4-chlorobenzoyl 4-chlorobenzoate

• ChemBase ID: 287430
• Molecular Formular: C14H8Cl2O3
• Molecular Mass: 295.11752
• Monoisotopic Mass: 293.98504948
• SMILES: Clc1ccc(cc1)C(=O)OC(=O)c1ccc(Cl)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cl)OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H8Cl2O3/c15-11-5-1-9(2-6-11)13(17)19-14(18)10-3-7-12(16)8-4-10/h1-8H
• InChIKey: MWUSAETYTBNPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzoyl 4-chlorobenzoate
• IUPAC Traditional name: 4-chlorobenzoyl 4-chlorobenzoate
• Synonyms: 4-Chlorobenzoic anhydride

Database IDs

• CAS Number: 790-41-0
• MDL Number: MFCD00054415
• PubChem SID: 180672961
• PubChem CID: 69923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0039186
• LogD (pH = 7.4): 5.0039186
• Log P: 5.0039186
• Molar Refractivity: 73.0326 cm^3
• Polarizability: 28.18632 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%