bromo[(4-cyanophenyl)methyl]zinc

• ChemBase ID: 149570
• Molecular Formular: C8H6BrNZn
• Molecular Mass: 261.42394
• Monoisotopic Mass: 258.8975032
• SMILES: c1cc(ccc1C[Zn]Br)C#N
• Canonical SMILES: Br[Zn]Cc1ccc(cc1)C#N
• InChI: InChI=1S/C8H6N.BrH.Zn/c1-7-2-4-8(6-9)5-3-7;;/h2-5H,1H2;1H;/q;;+1/p-1
• InChIKey: OPFGYNVCSQCBCL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[(4-cyanophenyl)methyl]zinc
• IUPAC Traditional name: bromo[(4-cyanophenyl)methyl]zinc
• Synonyms: 4-Cyanobenzylzinc bromide solution; 4-氰苄基溴化锌 溶液

Database IDs

• CAS Number: 135579-87-2
• EC Number: 203-726-8
• MDL Number: MFCD01311399
• PubChem SID: 162243735; 24873947
• PubChem CID: 4279566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1726
• LogD (pH = 7.4): 2.1726
• Log P: 2.1726
• Molar Refractivity: 44.8217 cm^3
• Polarizability: 20.118315 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.956 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2056
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-29-33
• 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 2056 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: NCC6H4CH2ZnBr

DETAILS

Sigma Aldrich - 517380

Packaging
50 mL in Sure/Seal™
Legal Information
Product of Rieke® Metals, Inc.
Rieke is a registered trademark of Rieke Metals, Inc.