iodo[4-(sulfanylmethyl)phenyl]zinc

• ChemBase ID: 299957
• Molecular Formular: C7H7ISZn
• Molecular Mass: 315.47995
• Monoisotopic Mass: 313.86046122
• SMILES: c1cc(ccc1CS)[Zn]I
• Canonical SMILES: SCc1ccc(cc1)[Zn]I
• InChI: InChI=1S/C7H7S.HI.Zn/c8-6-7-4-2-1-3-5-7;;/h2-5,8H,6H2;1H;/q;;+1/p-1
• InChIKey: YYZBGJNLDYEWEQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: iodo[4-(sulfanylmethyl)phenyl]zinc
• IUPAC Traditional name: iodo[4-(sulfanylmethyl)phenyl]zinc
• Synonyms: 4-(Methylthio)phenylzinc iodide, 0.5M in THF

Database IDs

• CAS Number: 307496-24-8
• MDL Number: MFCD01863641
• PubChem SID: 180685488
• PubChem CID: 73996303

CALCULATED PROPERTIES

• Acid pKa: 9.931188
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4570854
• LogD (pH = 7.4): 2.4559453
• Log P: 2.4571
• Molar Refractivity: 51.6596 cm^3
• Polarizability: 23.574606 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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