2-(2-chloroethoxy)acetic acid

• ChemBase ID: 286707
• Molecular Formular: C4H7ClO3
• Molecular Mass: 138.54958
• Monoisotopic Mass: 138.00837176
• SMILES: O=C(O)COCCCl
• Canonical SMILES: ClCCOCC(=O)O
• InChI: InChI=1S/C4H7ClO3/c5-1-2-8-3-4(6)7/h1-3H2,(H,6,7)
• InChIKey: MHXJETVNZPUVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethoxy)acetic acid
• IUPAC Traditional name: (2-chloroethoxy)acetic acid
• Synonyms: 2-(2-Chloroethoxy)acetic acid

Database IDs

• CAS Number: 14869-41-1
• MDL Number: MFCD17014832
• PubChem SID: 180672238
• PubChem CID: 10920584

CALCULATED PROPERTIES

• Acid pKa: 3.457424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7655447
• LogD (pH = 7.4): -3.1206467
• Log P: 0.26702258
• Molar Refractivity: 28.4404 cm^3
• Polarizability: 11.352571 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%