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7534-64-7 molecular structure
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{[(2,6-dichlorophenyl)methyl]sulfanyl}carbonitrile

ChemBase ID: 52373
Molecular Formular: C8H5Cl2NS
Molecular Mass: 218.103
Monoisotopic Mass: 216.95197553
SMILES and InChIs

SMILES:
C(c1c(cccc1Cl)Cl)SC#N
Canonical SMILES:
N#CSCc1c(Cl)cccc1Cl
InChI:
InChI=1S/C8H5Cl2NS/c9-7-2-1-3-8(10)6(7)4-12-5-11/h1-3H,4H2
InChIKey:
IBWINXSTXHFYMY-UHFFFAOYSA-N

Cite this record

CBID:52373 http://www.chembase.cn/molecule-52373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2,6-dichlorophenyl)methyl]sulfanyl}carbonitrile
IUPAC Traditional name
[(2,6-dichlorophenyl)methyl]sulfanylcarbonitrile
Synonyms
2,6-Dichlorobenzyl thiocyanate
CAS Number
7534-64-7
MDL Number
MFCD00019766
PubChem SID
162057136
PubChem CID
82034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 82034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7215466  LogD (pH = 7.4) 3.7215466 
Log P 3.7215466  Molar Refractivity 54.2696 cm3
Polarizability 20.73513 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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