bromo(2-cyanophenyl)zinc

• ChemBase ID: 145892
• Molecular Formular: C7H4BrNZn
• Molecular Mass: 247.39736
• Monoisotopic Mass: 244.88185313
• SMILES: c1ccc(c(c1)C#N)[Zn]Br
• Canonical SMILES: N#Cc1ccccc1[Zn]Br
• InChI: InChI=1S/C7H4N.BrH.Zn/c8-6-7-4-2-1-3-5-7;;/h1-4H;1H;/q;;+1/p-1
• InChIKey: MCKLTJCQYPHJQG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(2-cyanophenyl)zinc
• IUPAC Traditional name: bromo(2-cyanophenyl)zinc
• Synonyms: 2-Cyanophenylzinc bromide solution; 2-氰基苯基溴化锌 溶液

Database IDs

• CAS Number: 131379-17-4
• EC Number: 203-726-8
• MDL Number: MFCD00671983
• PubChem SID: 162240092; 24874099
• PubChem CID: 4229823

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0073
• LogD (pH = 7.4): 2.0073
• Log P: 2.0073
• Molar Refractivity: 39.9311 cm^3
• Polarizability: 18.331179 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.979 g/mL at 25 °C

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: 16-29-33
• 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 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: NCC6H4ZnBr

DETAILS

Sigma Aldrich - 520233

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