benzyl 2,4-dibromobutanoate

• ChemBase ID: 152633
• Molecular Formular: C11H12Br2O2
• Molecular Mass: 336.01978
• Monoisotopic Mass: 333.92040362
• SMILES: c1ccc(cc1)COC(=O)C(CCBr)Br
• Canonical SMILES: BrCCC(C(=O)OCc1ccccc1)Br
• InChI: InChI=1S/C11H12Br2O2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: XQJJSEGHTSUQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,4-dibromobutanoate
• IUPAC Traditional name: benzyl 2,4-dibromobutanoate
• Synonyms: Benzyl 2,4-dibromobutyrate; 2,4-Dibromobutyric acid benzyl ester; 苄基 2,4-二溴丁酸酯; 2,4-二溴丁酸苄酯

Database IDs

• CAS Number: 50712-74-8
• MDL Number: MFCD01862993
• Beilstein Number: 2110101
• PubChem SID: 162246777; 24860838
• PubChem CID: 4338264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4917617
• LogD (pH = 7.4): 3.4917617
• Log P: 3.4917617
• Molar Refractivity: 66.6996 cm^3
• Polarizability: 25.924986 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.63 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.558

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: BrCH2CH2CHBrCOOCH2C6H5

DETAILS

Sigma Aldrich - 34065

Other Notes
Building block for N-aryl-azetidine-2-carboxylic acids1
Packaging
10 mL in glass bottle