3-chloro-2-hydroxypropyl acetate

• ChemBase ID: 797546
• Molecular Formular: C5H9ClO3
• Molecular Mass: 152.57616
• Monoisotopic Mass: 152.02402183
• SMILES: CC(=O)OCC(CCl)O
• Canonical SMILES: CC(=O)OCC(CCl)O
• InChI: InChI=1S/C5H9ClO3/c1-4(7)9-3-5(8)2-6/h5,8H,2-3H2,1H3
• InChIKey: NNIBUEQIBYRALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxypropyl acetate
• IUPAC Traditional name: 3-chloro-2-hydroxypropyl acetate
• Synonyms: Acetic acid 2-hydroxy-3-chloropropyl ester

Database IDs

• CAS Number: 24573-30-6

CALCULATED PROPERTIES

• Acid pKa: 13.574752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04329676
• LogD (pH = 7.4): -0.043297045
• Log P: -0.043296758
• Molar Refractivity: 32.7186 cm^3
• Polarizability: 13.312283 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%