propyl 3,5-dichloro-4-hydroxybenzoate

• ChemBase ID: 294362
• Molecular Formular: C10H10Cl2O3
• Molecular Mass: 249.0906
• Monoisotopic Mass: 248.00069954
• SMILES: O=C(OCCC)c1cc(Cl)c(O)c(Cl)c1
• Canonical SMILES: CCCOC(=O)c1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C10H10Cl2O3/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,13H,2-3H2,1H3
• InChIKey: WZTZPDOCOFUQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 3,5-dichloro-4-hydroxybenzoate
• IUPAC Traditional name: propyl 3,5-dichloro-4-hydroxybenzoate
• Synonyms: Propyl 3,5-dichloro-4-hydroxybenzoate

Database IDs

• CAS Number: 101003-80-9
• MDL Number: MFCD00017629
• PubChem SID: 180679893
• PubChem CID: 24721097

CALCULATED PROPERTIES

• Acid pKa: 5.5840783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5028634
• LogD (pH = 7.4): 2.1442077
• Log P: 3.7605772
• Molar Refractivity: 58.9464 cm^3
• Polarizability: 22.93279 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%