4-formylphenyl 2-chlorobenzoate

• ChemBase ID: 26122
• Molecular Formular: C14H9ClO3
• Molecular Mass: 260.67246
• Monoisotopic Mass: 260.02402183
• SMILES: C(=O)(c1c(Cl)cccc1)Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H9ClO3/c15-13-4-2-1-3-12(13)14(17)18-11-7-5-10(9-16)6-8-11/h1-9H
• InChIKey: XDGLKTRAKKASEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl 2-chlorobenzoate
• IUPAC Traditional name: 4-formylphenyl 2-chlorobenzoate
• Synonyms: 4-Formylphenyl 2-chlorobenzoate

Database IDs

• MDL Number: MFCD00524943
• PubChem SID: 160989429
• PubChem CID: 587339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9512281
• LogD (pH = 7.4): 3.9512281
• Log P: 3.9512281
• Molar Refractivity: 69.2497 cm^3
• Polarizability: 26.271427 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