1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

• ChemBase ID: 164380
• Molecular Formular: C12H17ClO3
• Molecular Mass: 244.71458
• Monoisotopic Mass: 244.08662208
• SMILES: c1c(ccc(c1)CCOC)OCC(CCl)O
• Canonical SMILES: COCCc1ccc(cc1)OCC(CCl)O
• InChI: InChI=1S/C12H17ClO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9H2,1H3
• InChIKey: MAVSBQOSROXJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• Synonyms: rac 1-Chloro-3-[4-(2-methoxyethyl)phenoxy]-2-propanol

Database IDs

• CAS Number: 56718-76-4
• PubChem SID: 162258515
• PubChem CID: 2793898

CALCULATED PROPERTIES

• Acid pKa: 13.5803585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0141673
• LogD (pH = 7.4): 2.014167
• Log P: 2.0141673
• Molar Refractivity: 64.1491 cm^3
• Polarizability: 25.128088 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C367980

An intermediate for the synthesis of β-chlorohydrins and β-chloroamines. An impurity found in metoprolol.

REFERENCES

• Moore, R., et al.: Marine Natural Products, 1, 43 (1978)