3-methoxypropanoyl chloride

• ChemBase ID: 248181
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: C(=O)(CCOC)Cl
• Canonical SMILES: COCCC(=O)Cl
• InChI: InChI=1S/C4H7ClO2/c1-7-3-2-4(5)6/h2-3H2,1H3
• InChIKey: JSMDUOFOPDSKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropanoyl chloride
• IUPAC Traditional name: 3-methoxypropanoyl chloride
• Synonyms: 3-methoxypropanoyl chloride

Database IDs

• MDL Number: MFCD03424697
• PubChem SID: 164304091
• PubChem CID: 2759728

CALCULATED PROPERTIES

• Acid pKa: 18.407093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37287512
• LogD (pH = 7.4): 0.37287512
• Log P: 0.37287512
• Molar Refractivity: 27.655 cm^3
• Polarizability: 10.833886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.316

Product Information

• Purity: 95%