chloro[(3,5-difluorophenyl)methyl]zinc

• ChemBase ID: 141697
• Molecular Formular: C7H5ClF2Zn
• Molecular Mass: 227.9444064
• Monoisotopic Mass: 225.93392628
• SMILES: c1c(cc(cc1F)F)C[Zn]Cl
• Canonical SMILES: Cl[Zn]Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H5F2.ClH.Zn/c1-5-2-6(8)4-7(9)3-5;;/h2-4H,1H2;1H;/q;;+1/p-1
• InChIKey: KTFXBCVLEMBPGH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro[(3,5-difluorophenyl)methyl]zinc
• IUPAC Traditional name: chloro[(3,5-difluorophenyl)methyl]zinc
• Synonyms: 3,5-Difluorobenzylzinc chloride solution; 3,5-二氟苄基氯化锌 溶液

Database IDs

• MDL Number: MFCD01319876
• PubChem SID: 162235931; 24873198
• PubChem CID: 16213686

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.336
• LogD (pH = 7.4): 2.336
• Log P: 2.336
• Molar Refractivity: 36.934 cm^3
• Polarizability: 16.98217 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C
• Flash Point: 1.4 °F; -17 °C
• Density: 0.975 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
• Impurities: 1-3% inorganic chloride
• Linear Formula: F2C6H3CH2ZnCl

DETAILS

Sigma Aldrich - 498440

Packaging
100 mL in Sure/Seal™