3-formylphenyl 2,4-dichlorobenzoate

• ChemBase ID: 26186
• Molecular Formular: C14H8Cl2O3
• Molecular Mass: 295.11752
• Monoisotopic Mass: 293.98504948
• SMILES: c1(C(=O)Oc2cc(C=O)ccc2)c(cc(cc1)Cl)Cl
• Canonical SMILES: O=Cc1cccc(c1)OC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H8Cl2O3/c15-10-4-5-12(13(16)7-10)14(18)19-11-3-1-2-9(6-11)8-17/h1-8H
• InChIKey: NYEOOFCETKEGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422509
• PubChem SID: 160989493
• PubChem CID: 802875

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: 28.193863 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