tert-butyl 2,4-dibromobutanoate

• ChemBase ID: 152600
• Molecular Formular: C8H14Br2O2
• Molecular Mass: 302.00356
• Monoisotopic Mass: 299.93605369
• SMILES: CC(C)(C)OC(=O)C(CCBr)Br
• Canonical SMILES: BrCCC(C(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C8H14Br2O2/c1-8(2,3)12-7(11)6(10)4-5-9/h6H,4-5H2,1-3H3
• InChIKey: IELBUWARMJVXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,4-dibromobutanoate
• IUPAC Traditional name: tert-butyl 2,4-dibromobutanoate
• Synonyms: tert-Butyl 2,4-dibromobutyrate; 2,4-二溴丁酸叔丁酯

Database IDs

• CAS Number: 77629-96-0
• MDL Number: MFCD00042954
• Beilstein Number: 4660530
• PubChem SID: 24860846; 162246745
• PubChem CID: 5107723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8212483
• LogD (pH = 7.4): 2.8212483
• Log P: 2.8212483
• Molar Refractivity: 55.8926 cm^3
• Polarizability: 22.027105 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 107 °C; 224.6 °F
• Density: 1.562 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.486

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C8H14Br2O2

DETAILS

Sigma Aldrich - 34070

Other Notes
This building block reacts with primary amines to give azetidine-2-carboxylates1,2,3
Packaging
10, 50 mL in glass bottle