1-chloro-3-(2-hydroxyethoxy)propan-2-ol

• ChemBase ID: 239042
• Molecular Formular: C5H11ClO3
• Molecular Mass: 154.59204
• Monoisotopic Mass: 154.03967189
• SMILES: C(O)(CCl)COCCO
• Canonical SMILES: OCCOCC(CCl)O
• InChI: InChI=1S/C5H11ClO3/c6-3-5(8)4-9-2-1-7/h5,7-8H,1-4H2
• InChIKey: DIBFLXZFUXWPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(2-hydroxyethoxy)propan-2-ol
• IUPAC Traditional name: 1-chloro-3-(2-hydroxyethoxy)propan-2-ol
• Synonyms: 1-chloro-3-(2-hydroxyethoxy)propan-2-ol

Database IDs

• MDL Number: MFCD01697171
• PubChem SID: 164294952
• PubChem CID: 86713

CALCULATED PROPERTIES

• Acid pKa: 13.586457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5313977
• LogD (pH = 7.4): -0.53139794
• Log P: -0.5313977
• Molar Refractivity: 34.6106 cm^3
• Polarizability: 13.841719 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.783

Product Information

• Purity: 95%