bromo[4-(ethoxycarbonyl)phenyl]zinc

• ChemBase ID: 141720
• Molecular Formular: C9H9BrO2Zn
• Molecular Mass: 294.45056
• Monoisotopic Mass: 291.90773353
• SMILES: CCOC(=O)c1ccc(cc1)[Zn]Br
• Canonical SMILES: CCOC(=O)c1ccc(cc1)[Zn]Br
• InChI: InChI=1S/C9H9O2.BrH.Zn/c1-2-11-9(10)8-6-4-3-5-7-8;;/h4-7H,2H2,1H3;1H;/q;;+1/p-1
• InChIKey: CYJKOKZYUACUHZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[4-(ethoxycarbonyl)phenyl]zinc
• IUPAC Traditional name: bromo[4-(ethoxycarbonyl)phenyl]zinc
• Synonyms: 4-(Ethoxycarbonyl)phenylzinc bromide solution; 4-(乙氧羰基)苯基溴化锌 溶液

Database IDs

• CAS Number: 131379-15-2
• MDL Number: MFCD05664208
• PubChem SID: 24874101; 162235954
• PubChem CID: 11300882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6824
• LogD (pH = 7.4): 2.6824
• Log P: 2.6824
• Molar Refractivity: 50.9834 cm^3
• Polarizability: 22.79315 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C
• Flash Point: 1.4 °F; -17 °C
• Density: 1.023 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2056
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2056 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: 2-8°C

Product Information

• Concentration: 0.5 M in THF
• Impurities: 1-3% inorganic chloride
• Linear Formula: C2H5O2CC6H4ZnBr

DETAILS

Sigma Aldrich - 520284

Packaging
50 mL in Sure/Seal™