ethyl 2-bromobutanoate

• ChemBase ID: 77565
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: BrC(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(CC)Br
• InChI: InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
• InChIKey: XIMFCGSNSKXPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromobutanoate
• IUPAC Traditional name: ethyl 2-bromobutanoate
• Synonyms: Ethyl 2-bromobutyrate; Ethyl 2-bromobutyrate; 2-Bromobutyric acid ethyl ester; ETHYL β-BROMOBUTYRATE; 2-溴丁酸乙酯

Database IDs

• CAS Number: 533-68-6
• EC Number: 208-574-6
• MDL Number: MFCD00000155
• Beilstein Number: 969841
• Merck Index: 141413
• PubChem SID: 24894406; 162042437
• PubChem CID: 79039

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.093482
• LogD (pH = 7.4): 2.093482
• Log P: 2.093482
• Molar Refractivity: 38.916 cm^3
• Polarizability: 15.425351 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -4°C
• Boiling Point: 176°C; 176-178°C; 177 °C(lit.)
• Flash Point: 132.8 °F; 56 °C; 58°C(136°F)
• Density: 1.321 g/mL at 25 °C(lit.); 1.324; 1.324 g/ml
• Refractive Index: 1.4470; n20/D 1.447(lit.)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 22-37/38-41; 36/37/38; R:10-36/37/38
• Safety Statements: 26-39; 7-26-33-37-43-60; S:16-20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3CH2CHBrCOOC2H5

DETAILS

Sigma Aldrich - E13814

Packaging
5, 100 g in glass bottle