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22179-74-4 molecular structure
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3,5-dichlorobenzene-1-carbothioamide

ChemBase ID: 297142
Molecular Formular: C7H5Cl2NS
Molecular Mass: 206.0923
Monoisotopic Mass: 204.95197553
SMILES and InChIs

SMILES:
c1c(cc(cc1Cl)Cl)C(=S)N
Canonical SMILES:
NC(=S)c1cc(Cl)cc(c1)Cl
InChI:
InChI=1S/C7H5Cl2NS/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
InChIKey:
DQYCYBQFAAOJAR-UHFFFAOYSA-N

Cite this record

CBID:297142 http://www.chembase.cn/molecule-297142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dichlorobenzene-1-carbothioamide
IUPAC Traditional name
3,5-dichlorobenzenecarbothioamide
Synonyms
3,5-Dichlorothiobenzamide
CAS Number
22179-74-4
MDL Number
MFCD04973322
PubChem SID
180682673
PubChem CID
2060896

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 2060896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.758524  H Acceptors
H Donor LogD (pH = 5.5) 2.9218452 
LogD (pH = 7.4) 2.9218621  Log P 2.921845 
Molar Refractivity 52.7369 cm3 Polarizability 20.27827 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-106°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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