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2548-79-0 molecular structure
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3-chlorobenzene-1-carbothioamide

ChemBase ID: 86533
Molecular Formular: C7H6ClNS
Molecular Mass: 171.64724
Monoisotopic Mass: 170.99094788
SMILES and InChIs

SMILES:
S=C(c1cc(ccc1)Cl)N
Canonical SMILES:
Clc1cccc(c1)C(=S)N
InChI:
InChI=1S/C7H6ClNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
InChIKey:
OQEBJXXIPHYYEG-UHFFFAOYSA-N

Cite this record

CBID:86533 http://www.chembase.cn/molecule-86533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chlorobenzene-1-carbothioamide
IUPAC Traditional name
3-chlorobenzenecarbothioamide
Synonyms
3-Chlorothiobenzamide
3-Chlorobenzenecarbothioamide
3-Chlorothiobenzamide
3-氯硫代苯甲酰胺
CAS Number
2548-79-0
MDL Number
MFCD00276993
PubChem SID
162073649
PubChem CID
737238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.201686  H Acceptors
H Donor LogD (pH = 5.5) 2.3178005 
LogD (pH = 7.4) 2.3178065  Log P 2.3178003 
Molar Refractivity 47.9321 cm3 Polarizability 18.392408 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
114-118°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Purity
97% expand Show data source
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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