tert-butyl 2-bromobutanoate

• ChemBase ID: 302366
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: CCC(C(=O)OC(C)(C)C)Br
• Canonical SMILES: CCC(C(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C8H15BrO2/c1-5-6(9)7(10)11-8(2,3)4/h6H,5H2,1-4H3
• InChIKey: RIUJWUWLGXBICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromobutanoate
• IUPAC Traditional name: tert-butyl 2-bromobutanoate
• Synonyms: 2-Bromobutyric acid tert-butyl ester; tert-Butyl 2-bromobutyrate; 2-溴丁酸叔丁酯

Database IDs

• CAS Number: 24457-21-4
• MDL Number: MFCD00209634
• Beilstein Number: 2040298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7906337
• LogD (pH = 7.4): 2.7906337
• Log P: 2.7906337
• Molar Refractivity: 47.973 cm^3
• Polarizability: 19.022934 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-76°C/12mm
• Density: 1.200
• Refractive Index: 1.4410

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%