4-(bromozincio)butyl acetate

• ChemBase ID: 139589
• Molecular Formular: C6H11BrO2Zn
• Molecular Mass: 260.43434
• Monoisotopic Mass: 257.92338359
• SMILES: CC(=O)OCCCC[Zn]Br
• Canonical SMILES: Br[Zn]CCCCOC(=O)C
• InChI: InChI=1S/C6H11O2.BrH.Zn/c1-3-4-5-8-6(2)7;;/h1,3-5H2,2H3;1H;/q;;+1/p-1
• InChIKey: DBPKJQMTXTUZPP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromozincio)butyl acetate
• IUPAC Traditional name: 4-(bromozincio)butyl acetate
• Synonyms: 4-Acetoxybutylzinc bromide; 4-乙酰氧基丁基溴化锌

Database IDs

• MDL Number: MFCD02260179
• PubChem SID: 24882290; 162233837
• PubChem CID: 16217639

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7704
• LogD (pH = 7.4): 0.7704
• Log P: 0.7704
• Molar Refractivity: 39.4413 cm^3
• Polarizability: 18.915623 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.985 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 3399 4.3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: 2-8°C

Product Information

• Concentration: 0.5 M in THF
• Linear Formula: H3CCO2(CH2)4ZnBr

DETAILS

Sigma Aldrich - 630403

Packaging
50 mL in Sure/Seal™