ethyl 3-chloropropanoate

• ChemBase ID: 109211
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: CCOC(=O)CCCl
• Canonical SMILES: ClCCC(=O)OCC
• InChI: InChI=1S/C5H9ClO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
• InChIKey: ZCLGVXACCAZJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloropropanoate
• IUPAC Traditional name: ethyl 3-chloropropanoate
• Synonyms: ETHYL β-CHLOROPROPIONATE; Ethyl 3-chloropropionate; 3-Chloropropionic acid ethyl ester; 3-氯丙酸乙酯

Database IDs

• CAS Number: 623-71-2
• EC Number: 210-809-2
• MDL Number: MFCD00000989
• Beilstein Number: 385698
• PubChem SID: 24894434; 162096098
• PubChem CID: 69341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0537128
• LogD (pH = 7.4): 1.0537128
• Log P: 1.0537128
• Molar Refractivity: 31.614 cm^3
• Polarizability: 12.611367 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-163 °C(lit.); 162-164°C
• Flash Point: 141.8 °F; 61 °C; 61°C(142°F)
• Density: 1.003 g/mL at 25 °C(lit.); 1.101
• Refractive Index: 1.4250; n20/D 1.425(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: ClCH2CH2COOC2H5

DETAILS

MP Biomedicals - 05210232

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E17852

Packaging
25, 100 g in glass bottle

REFERENCES

• Reductive cyclization with Na metal in the presence of TMS chloride gives a cyclopropanone acetal, which has been used as a precursor of 1-lithio-1-ethoxycyclopropane: Tetrahedron Lett., 25, 5851 (1984); Org. Synth. Coll., 7, 131 (1990):