ethyl 3-chloro-2-hydroxypropanoate

• ChemBase ID: 168472
• Molecular Formular: C5H9ClO3
• Molecular Mass: 152.57616
• Monoisotopic Mass: 152.02402183
• SMILES: ClCC(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(CCl)O
• InChI: InChI=1S/C5H9ClO3/c1-2-9-5(8)4(7)3-6/h4,7H,2-3H2,1H3
• InChIKey: AYXGLGKNUAYZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-2-hydroxypropanoate
• IUPAC Traditional name: ethyl 3-chloro-2-hydroxypropanoate
• Synonyms: 3-Chloro-2-hydroxy-Propanoic Acid Ethyl Ester; 3-Chloro-lactic Acid Ethyl Ester; Ethyl β-Chlorolactate

Database IDs

• CAS Number: 40149-32-4
• PubChem SID: 162262604
• PubChem CID: 12870054

CALCULATED PROPERTIES

• Acid pKa: 11.897319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3385542
• LogD (pH = 7.4): 0.33854058
• Log P: 0.33855438
• Molar Refractivity: 32.9522 cm^3
• Polarizability: 13.312412 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid