chloro(1-phenylethyl)zinc

• ChemBase ID: 299977
• Molecular Formular: C8H9ClZn
• Molecular Mass: 205.99006
• Monoisotopic Mass: 203.96841997
• SMILES: CC(c1ccccc1)[Zn]Cl
• Canonical SMILES: Cl[Zn]C(c1ccccc1)C
• InChI: InChI=1S/C8H9.ClH.Zn/c1-2-8-6-4-3-5-7-8;;/h2-7H,1H3;1H;/q;;+1/p-1
• InChIKey: BSOSSOSBKJTBBZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(1-phenylethyl)zinc
• IUPAC Traditional name: chloro(1-phenylethyl)zinc
• Synonyms: alpha-Methylbenzylzinc chloride, 0.5M in THF

Database IDs

• CAS Number: 85459-20-7
• MDL Number: MFCD01311436
• PubChem SID: 180685508
• PubChem CID: 44155153

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4349
• LogD (pH = 7.4): 2.4349
• Log P: 2.4349
• Molar Refractivity: 40.8922 cm^3
• Polarizability: 19.1191 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.965

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: UN3399
• Hazard Class: 4.3
• Packing Group: II
• Risk Statements: 11-15-19-34-37
• Safety Statements: 7/8-9-16-20-23-26-33-36/37/39-43-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Hazard statements: H224-H260-H314-H318-H335
• GHS Precautionary statements: P210-P231+P232-P303+P361+P353-P305+P351+P338-P405-P501

Product Information

• Concentration: 0.5M in THF
• Packaging: packaged under Argon in resealable ChemSeal? bottles