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

• ChemBase ID: 151813
• Molecular Formular: C5H7IO2
• Molecular Mass: 226.01235
• Monoisotopic Mass: 225.94907746
• SMILES: CCOC(=O)/C=C\I
• Canonical SMILES: CCOC(=O)/C=C\I
• InChI: InChI=1S/C5H7IO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3/b4-3-
• InChIKey: AELYFQSZXFFNGP-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-iodoprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-iodoprop-2-enoate
• Synonyms: Ethyl cis-3-iodoacrylate; 顺式-3-碘丙烯酸乙酯

Database IDs

• CAS Number: 31930-36-6
• MDL Number: MFCD00209584
• PubChem SID: 24866512; 162245959
• PubChem CID: 643843

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.834375
• LogD (pH = 7.4): 1.834375
• Log P: 1.834375
• Molar Refractivity: 40.2618 cm^3
• Polarizability: 15.723333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C/20 mmHg(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 1.765 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: ICH=CHCO2C2H5

DETAILS

Sigma Aldrich - 423602

Packaging
1, 5 g in glass bottle