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2775-38-4 molecular structure
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2,4-dichlorobenzene-1-carbothioamide

ChemBase ID: 52225
Molecular Formular: C7H5Cl2NS
Molecular Mass: 206.0923
Monoisotopic Mass: 204.95197553
SMILES and InChIs

SMILES:
C(=S)(c1c(cc(cc1)Cl)Cl)N
Canonical SMILES:
Clc1ccc(c(c1)Cl)C(=S)N
InChI:
InChI=1S/C7H5Cl2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKey:
WDNBLWURITYPQL-UHFFFAOYSA-N

Cite this record

CBID:52225 http://www.chembase.cn/molecule-52225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichlorobenzene-1-carbothioamide
IUPAC Traditional name
2,4-dichlorobenzenecarbothioamide
Synonyms
2,4-Dichlorothiobenzamide
2,4-Dichlorothiobenzamide
2,4-dichlorobenzene-1-carbothioamide
2,4-二氯硫代苯甲酰胺
CAS Number
2775-38-4
EC Number
None
MDL Number
MFCD00173930
PubChem SID
162056988
PubChem CID
2734822

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.8504505  H Acceptors
H Donor LogD (pH = 5.5) 2.9218469 
LogD (pH = 7.4) 2.9219823  Log P 2.921845 
Molar Refractivity 52.7369 cm3 Polarizability 20.289 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
83-91°C expand Show data source
91-93°C expand Show data source
92 - 94°C expand Show data source
Hydrophobicity(logP)
2.321 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
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
95% expand Show data source
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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