3-ethoxyprop-2-enoyl chloride

• ChemBase ID: 141103
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: CCO/C=C/C(=O)Cl
• Canonical SMILES: CCO/C=C/C(=O)Cl
• InChI: InChI=1S/C5H7ClO2/c1-2-8-4-3-5(6)7/h3-4H,2H2,1H3
• InChIKey: SFMFACMIOWQIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxyprop-2-enoyl chloride
• IUPAC Traditional name: 3-ethoxyprop-2-enoyl chloride
• Synonyms: 3-Ethoxy-acryloyl chloride; 3-乙氧基丙烯酰; 3-乙氧基丙烯酰氯

Database IDs

• CAS Number: 6191-99-7
• EC Number: 228-239-8
• MDL Number: MFCD09029675
• PubChem SID: 162235338
• PubChem CID: 5325500

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94549984
• LogD (pH = 7.4): 0.94549984
• Log P: 0.94549984
• Molar Refractivity: 32.6274 cm^3
• Polarizability: 12.39459 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Physical Property

• Flash Point: 25 °C; 77 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 10-22-34-42/43
• Safety Statements: 23-24-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H314-H317-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (H-NMR)
• Empirical Formula (Hill Notation): C5H7ClO2

DETAILS

Sigma Aldrich - 691119

Packaging
250 mg in glass bottle