ethyl 4-chloro-3-hydroxybutanoate

• ChemBase ID: 277676
• Molecular Formular: C6H11ClO3
• Molecular Mass: 166.60274
• Monoisotopic Mass: 166.03967189
• SMILES: C(=O)(CC(O)CCl)OCC
• Canonical SMILES: CCOC(=O)CC(CCl)O
• InChI: InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3
• InChIKey: ZAJNMXDBJKCCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-3-hydroxybutanoate
• IUPAC Traditional name: ethyl 4-chloro-3-hydroxybutanoate
• Synonyms: ethyl 4-chloro-3-hydroxybutanoate

Database IDs

• MDL Number: MFCD09839767
• PubChem SID: 164333586
• PubChem CID: 4377704

CALCULATED PROPERTIES

• Acid pKa: 14.106546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4233779
• LogD (pH = 7.4): 0.4233778
• Log P: 0.4233779
• Molar Refractivity: 37.5765 cm^3
• Polarizability: 15.120999 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.578

Product Information

• Purity: 95%