2-(2,4-dichlorophenoxy)propan-1-ol

• ChemBase ID: 86758
• Molecular Formular: C9H10Cl2O2
• Molecular Mass: 221.0805
• Monoisotopic Mass: 220.00578492
• SMILES: O(c1c(cc(cc1)Cl)Cl)C(CO)C
• Canonical SMILES: OCC(Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C9H10Cl2O2/c1-6(5-12)13-9-3-2-7(10)4-8(9)11/h2-4,6,12H,5H2,1H3
• InChIKey: LAZNUAGYLOVVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)propan-1-ol
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)propan-1-ol
• Synonyms: 1-(2,4-dichlorophenoxy)propan-1-ol

Database IDs

• CAS Number: 98919-13-2
• MDL Number: MFCD02090619
• PubChem SID: 162073874
• PubChem CID: 350983

CALCULATED PROPERTIES

• Acid pKa: 14.6677685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7501369
• LogD (pH = 7.4): 2.7501369
• Log P: 2.7501369
• Molar Refractivity: 52.8419 cm^3
• Polarizability: 20.965405 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true