2-chloro-3-methoxypropanoic acid

• ChemBase ID: 77746
• Molecular Formular: C4H7ClO3
• Molecular Mass: 138.54958
• Monoisotopic Mass: 138.00837176
• SMILES: OC(=O)C(COC)Cl
• Canonical SMILES: COCC(C(=O)O)Cl
• InChI: InChI=1S/C4H7ClO3/c1-8-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
• InChIKey: SSWGTERYCJZJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxypropanoic acid
• IUPAC Traditional name: 2-chloro-3-methoxypropanoic acid
• Synonyms: 2-Chloro-3-methoxypropionic acid; 2-Chloro-3-methoxypropanoic acid; 2-Chloro-3-Methoxypropionic acid

Database IDs

• CAS Number: 2544-05-0
• MDL Number: MFCD03093624
• PubChem SID: 162042615
• PubChem CID: 14269106

CALCULATED PROPERTIES

• Acid pKa: 3.5137427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4994797
• LogD (pH = 7.4): -2.8922567
• Log P: 0.47897887
• Molar Refractivity: 28.1857 cm^3
• Polarizability: 11.35629 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%