ethyl 3,5-dichloro-4-propoxybenzoate

• ChemBase ID: 73736
• Molecular Formular: C12H14Cl2O3
• Molecular Mass: 277.14376
• Monoisotopic Mass: 276.03199967
• SMILES: O=C(c1cc(c(c(c1)Cl)OCCC)Cl)OCC
• Canonical SMILES: CCCOc1c(Cl)cc(cc1Cl)C(=O)OCC
• InChI: InChI=1S/C12H14Cl2O3/c1-3-5-17-11-9(13)6-8(7-10(11)14)12(15)16-4-2/h6-7H,3-5H2,1-2H3
• InChIKey: BAPOVASVXQHTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dichloro-4-propoxybenzoate
• IUPAC Traditional name: ethyl 3,5-dichloro-4-propoxybenzoate
• Synonyms: Ethyl 3,5-dichloro-4-propoxybenzoate

Database IDs

• MDL Number: MFCD01765356
• PubChem SID: 162038655
• PubChem CID: 2737442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.263279
• LogD (pH = 7.4): 4.263279
• Log P: 4.263279
• Molar Refractivity: 68.1773 cm^3
• Polarizability: 26.649338 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant