ethyl 3-iodopropanoate

• ChemBase ID: 69720
• Molecular Formular: C5H9IO2
• Molecular Mass: 228.02823
• Monoisotopic Mass: 227.96472753
• SMILES: C(=O)(CCI)OCC
• Canonical SMILES: ICCC(=O)OCC
• InChI: InChI=1S/C5H9IO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
• InChIKey: KZTNQOAFISZIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-iodopropanoate
• IUPAC Traditional name: ethyl 3-iodopropanoate
• Synonyms: ETHYL β-IODOPROPIONATE; Ethyl-3-iodopropionate; Ethyl beta-iodopropionate

Database IDs

• CAS Number: 6414-69-3
• MDL Number: MFCD00045323
• PubChem SID: 162035445
• PubChem CID: 10911297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6694858
• LogD (pH = 7.4): 1.6694858
• Log P: 1.6694858
• Molar Refractivity: 39.8462 cm^3
• Polarizability: 15.958899 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

MP Biomedicals - 05208887

MP Biomedicals Rare Chemical collection