ethyl 4-bromobutanoate

• ChemBase ID: 77551
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: O(C(=O)CCCBr)CC
• Canonical SMILES: BrCCCC(=O)OCC
• InChI: InChI=1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
• InChIKey: XBPOBCXHALHJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromobutanoate
• IUPAC Traditional name: ethyl 4-bromobutanoate
• Synonyms: Ethyl 4-bromobutyrate; Ethyl 4-bromobutanoate; Ethyl 4-bromobutyrate; Ethyl-4-bromobutyrate; Ethyl 4-bromobutyrate; 4-Bromobutyric acid ethyl ester; 4-溴丁酸乙酯

Database IDs

• CAS Number: 2969-81-5
• EC Number: 221-005-6
• MDL Number: MFCD00000259
• Beilstein Number: 1749700
• PubChem SID: 24850193; 162042423
• PubChem CID: 76300

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5278693
• LogD (pH = 7.4): 1.5278693
• Log P: 1.5278693
• Molar Refractivity: 39.3525 cm^3
• Polarizability: 15.418758 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C/10 mmHg(lit.); 80-82°C/10mm; 80-82°C/10mm
• Flash Point: 195.8 °F; 58°C; 90°C(194°F); 91 °C
• Density: 1.363; 1.363 g/mL at 25 °C(lit.)
• Refractive Index: 1.4560; n20/D 1.456; n20/D 1.456(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• 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: ≥97.0% (GC); 95%; 98%; 98%(GC)
• Grade: purum
• Linear Formula: Br(CH2)3COOC2H5

DETAILS

Sigma Aldrich - 167118

Packaging
50, 250 g in glass bottle