methyl 2-bromobutanoate

• ChemBase ID: 69406
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: C(=O)(C(CC)Br)OC
• Canonical SMILES: CCC(C(=O)OC)Br
• InChI: InChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3
• InChIKey: UFQQDNMQADCHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromobutanoate
• IUPAC Traditional name: methyl 2-bromobutanoate
• Synonyms: Methyl 2-bromobutyrate; Methyl-2-bromobutyrate; 2-Bromobutyric acid methyl ester; Methyl 2-bromobutyrate; 2-溴丁酸甲酯

Database IDs

• CAS Number: 3196-15-4
• EC Number: 221-699-0
• MDL Number: MFCD00009666
• Beilstein Number: 1720826
• PubChem SID: 24854236; 162035132
• PubChem CID: 95577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7366741
• LogD (pH = 7.4): 1.7366741
• Log P: 1.7366741
• Molar Refractivity: 34.1674 cm^3
• Polarizability: 13.639426 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-138 °C/50 mmHg(lit.); 137-138°C/50mm
• Flash Point: 154.4 °F; 68 °C; 68°C(154°F)
• Density: 1.573; 1.573 g/mL at 25 °C(lit.)
• Refractive Index: 1.4520; n20/D 1.452(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3CH2CHBrCOOCH3

DETAILS

Sigma Aldrich - 237310

Packaging
100, 500 g in glass bottle