2-hydroxyethyl 2,2-dichloroacetate

• ChemBase ID: 112534
• Molecular Formular: C4H6Cl2O3
• Molecular Mass: 172.99464
• Monoisotopic Mass: 171.96939941
• SMILES: OCCOC(=O)C(Cl)Cl
• Canonical SMILES: OCCOC(=O)C(Cl)Cl
• InChI: InChI=1S/C4H6Cl2O3/c5-3(6)4(8)9-2-1-7/h3,7H,1-2H2
• InChIKey: YLTRHKHSEKYGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl 2,2-dichloroacetate
• IUPAC Traditional name: 2-hydroxyethyl 2,2-dichloroacetate
• Synonyms: ETHYLENE GLYCOL BISCHLOROACETATE

Database IDs

• PubChem SID: 162106697
• PubChem CID: 22731710

CALCULATED PROPERTIES

• Acid pKa: 15.096397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51397467
• LogD (pH = 7.4): 0.51397467
• Log P: 0.51397467
• Molar Refractivity: 33.6809 cm^3
• Polarizability: 13.480772 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224553

MP Biomedicals Rare Chemical collection