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307496-24-8 molecular structure
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iodo[4-(sulfanylmethyl)phenyl]zinc

ChemBase ID: 299957
Molecular Formular: C7H7ISZn
Molecular Mass: 315.47995
Monoisotopic Mass: 313.86046122
SMILES and InChIs

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

Cite this record

CBID:299957 http://www.chembase.cn/molecule-299957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iodo[4-(sulfanylmethyl)phenyl]zinc
IUPAC Traditional name
iodo[4-(sulfanylmethyl)phenyl]zinc
Synonyms
4-(Methylthio)phenylzinc iodide, 0.5M in THF
CAS Number
307496-24-8
MDL Number
MFCD01863641
PubChem SID
180685488
PubChem CID
73996303

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73996303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.931188  H Acceptors
H Donor LogD (pH = 5.5) 2.4570854 
LogD (pH = 7.4) 2.4559453  Log P 2.4571 
Molar Refractivity 51.6596 cm3 Polarizability 23.574606 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
UN3399 expand Show data source
Hazard Class
4.3 expand Show data source
Packing Group
II expand Show data source
Risk Statements
11-15-19-34-37 expand Show data source
Safety Statements
7/8-9-16-20-23-26-33-36/37/39-43-45-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H224-H260-H314-H318-H335 expand Show data source
GHS Precautionary statements
P210-P231+P232-P303+P361+P353-P305+P351+P338-P405-P501 expand Show data source
Concentration
0.5M in THF expand Show data source
Packaging
packaged under Argon in resealable ChemSeal? bottles expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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