3,4-dichlorobenzoyl 3,4-dichlorobenzoate

• ChemBase ID: 297078
• Molecular Formular: C14H6Cl4O3
• Molecular Mass: 364.00764
• Monoisotopic Mass: 361.90710477
• SMILES: c1cc(c(cc1C(=O)OC(=O)c1ccc(c(c1)Cl)Cl)Cl)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)OC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H6Cl4O3/c15-9-3-1-7(5-11(9)17)13(19)21-14(20)8-2-4-10(16)12(18)6-8/h1-6H
• InChIKey: JKRVKAAJSJWYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzoyl 3,4-dichlorobenzoate
• IUPAC Traditional name: 3,4-dichlorobenzoyl 3,4-dichlorobenzoate
• Synonyms: 3,4-Dichlorobenzoic anhydride; 3,4-二氯苯甲酸酐

Database IDs

• CAS Number: 86866-14-0
• MDL Number: MFCD09757545
• PubChem SID: 180682609
• PubChem CID: 599619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.212008
• LogD (pH = 7.4): 6.212008
• Log P: 6.212008
• Molar Refractivity: 82.6422 cm^3
• Polarizability: 32.129803 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 153-158°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%