2,4-dichloro-6-formylphenyl 3,4-dichlorobenzoate

• ChemBase ID: 84093
• Molecular Formular: C14H6Cl4O3
• Molecular Mass: 364.00764
• Monoisotopic Mass: 361.90710477
• SMILES: O(c1c(cc(cc1Cl)Cl)C=O)C(=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OC(=O)c1ccc(c(c1)Cl)Cl)Cl
• InChI: InChI=1S/C14H6Cl4O3/c15-9-3-8(6-19)13(12(18)5-9)21-14(20)7-1-2-10(16)11(17)4-7/h1-6H
• InChIKey: BNASMZRLKTWWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-formylphenyl 3,4-dichlorobenzoate
• IUPAC Traditional name: 2,4-dichloro-6-formylphenyl 3,4-dichlorobenzoate
• Synonyms: 2,4-dichloro-6-formylphenyl 3,4-dichlorobenzoate

Database IDs

• MDL Number: MFCD00124159
• PubChem SID: 162071209
• PubChem CID: 599593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7633624
• LogD (pH = 7.4): 5.7633624
• Log P: 5.7633624
• Molar Refractivity: 83.6641 cm^3
• Polarizability: 32.108723 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false