4-formylphenyl 2,4-dichlorobenzoate

• ChemBase ID: 26185
• Molecular Formular: C14H8Cl2O3
• Molecular Mass: 295.11752
• Monoisotopic Mass: 293.98504948
• SMILES: c1(C(=O)Oc2ccc(C=O)cc2)c(cc(cc1)Cl)Cl
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H8Cl2O3/c15-10-3-6-12(13(16)7-10)14(18)19-11-4-1-9(8-17)2-5-11/h1-8H
• InChIKey: HKOUIFFMHCESMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl 2,4-dichlorobenzoate
• IUPAC Traditional name: 4-formylphenyl 2,4-dichlorobenzoate
• Synonyms: 4-Formylphenyl 2,4-dichlorobenzoate

Database IDs

• MDL Number: MFCD00658987
• PubChem SID: 160989492
• PubChem CID: 691286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.555273
• LogD (pH = 7.4): 4.555273
• Log P: 4.555273
• Molar Refractivity: 74.0545 cm^3
• Polarizability: 28.19342 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false