ethyl 4-chlorobutanoate

• ChemBase ID: 123415
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: C(=O)(OCC)CCCCl
• Canonical SMILES: ClCCCC(=O)OCC
• InChI: InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
• InChIKey: OPXNFHAILOHHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chlorobutanoate
• IUPAC Traditional name: ethyl 4-chlorobutanoate
• Synonyms: ethyl 4-chlorobutanoate; Ethyl 4-chlorobutyrate; 4-Chloro-butanoic Acid Ethyl Ester; 4-Chloro-butyric Acid Ethyl Ester; Ethyl γ-Chlorobutyrate; Ethyl ω-Chlorobutyrate; NSC 81215; Ethyl 4-Chlorobutyrate; 4-Chlorobutyric acid ethyl ester; 4-氯丁酸乙酯

Database IDs

• CAS Number: 3153-36-4
• EC Number: 221-591-3
• MDL Number: MFCD00001004
• Beilstein Number: 1098810
• PubChem SID: 162217768; 24854409; 24894340
• PubChem CID: 18474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3423741
• LogD (pH = 7.4): 1.3423741
• Log P: 1.3423741
• Molar Refractivity: 36.369 cm^3
• Polarizability: 14.430602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-186°C; 186 °C(lit.)
• Flash Point: 168.8 °F; 76 °C; 76°C(169°F)
• Density: 1.075 g/mL at 25 °C(lit.); 1.077
• Refractive Index: 1.4320; n20/D 1.432; n20/D 1.432(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 23-26-37; 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.5% (GC); 98%
• Grade: purum
• Linear Formula: Cl(CH2)3CO2C2H5

DETAILS

Sigma Aldrich - E16953

Packaging
5, 100 g in glass bottle

Toronto Research Chemicals - E901830

Reagent used in the preparation of cyclopropane derivatives.

REFERENCES

• Antipenko, L., et al.: Chem. Pharm. Bull., 57, 580 (2009)
• Kumar, A., et al.: Bioorg. Med. Chem., 17, 5285 (2009)