chloro({[3-(trifluoromethyl)phenyl]methyl})zinc

• ChemBase ID: 151840
• Molecular Formular: C8H6ClF3Zn
• Molecular Mass: 259.9614496
• Monoisotopic Mass: 257.94015453
• SMILES: c1cc(cc(c1)C(F)(F)F)C[Zn]Cl
• Canonical SMILES: Cl[Zn]Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3.ClH.Zn/c1-6-3-2-4-7(5-6)8(9,10)11;;/h2-5H,1H2;1H;/q;;+1/p-1
• InChIKey: WNPDTQVRJMVKON-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro({[3-(trifluoromethyl)phenyl]methyl})zinc
• IUPAC Traditional name: chloro({[3-(trifluoromethyl)phenyl]methyl})zinc
• Synonyms: 3-(Trifluoromethyl)benzylzinc chloride solution; 3-(三氟甲基)苄基氯化锌 溶液

Database IDs

• CAS Number: 480438-42-4
• MDL Number: MFCD03427247
• PubChem SID: 162245986; 24879911
• PubChem CID: 11242409

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9398
• LogD (pH = 7.4): 2.9398
• Log P: 2.9398
• Molar Refractivity: 42.4749 cm^3
• Polarizability: 18.750805 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C
• Flash Point: 1.4 °F; -17 °C
• Density: 0.986 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: 16-26
• 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 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: F3CC6H4CH2ZnCl

DETAILS

Sigma Aldrich - 561045

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