methyl (2Z)-3-iodoprop-2-enoate

• ChemBase ID: 64286
• Molecular Formular: C4H5IO2
• Molecular Mass: 211.98577
• Monoisotopic Mass: 211.9334274
• SMILES: C(=C\I)\C(=O)OC
• Canonical SMILES: COC(=O)/C=C\I
• InChI: InChI=1S/C4H5IO2/c1-7-4(6)2-3-5/h2-3H,1H3/b3-2-
• InChIKey: SUQXOFVGKSUSSM-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-iodoprop-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-iodoprop-2-enoate
• Synonyms: (Z)-3-Iodopropenoic acid methyl ester 95/5 Z/E

Database IDs

• CAS Number: 6214-23-9
• MDL Number: MFCD09265518
• PubChem SID: 162030025
• PubChem CID: 5463377

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4775671
• LogD (pH = 7.4): 1.4775671
• Log P: 1.4775671
• Molar Refractivity: 35.5132 cm^3
• Polarizability: 13.954978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%