3-formylphenyl 2-chlorobenzoate

• ChemBase ID: 26120
• Molecular Formular: C14H9ClO3
• Molecular Mass: 260.67246
• Monoisotopic Mass: 260.02402183
• SMILES: C(=O)(c1c(Cl)cccc1)Oc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H9ClO3/c15-13-7-2-1-6-12(13)14(17)18-11-5-3-4-10(8-11)9-16/h1-9H
• InChIKey: ZRBMRVWMDNRGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylphenyl 2-chlorobenzoate
• IUPAC Traditional name: 3-formylphenyl 2-chlorobenzoate
• Synonyms: 3-Formylphenyl 2-chlorobenzoate

Database IDs

• MDL Number: MFCD02580729
• PubChem SID: 160989427
• PubChem CID: 958160

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: 26.27188 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