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6326-14-3 molecular structure
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(2,4-dichlorophenyl)thiourea

ChemBase ID: 44274
Molecular Formular: C7H6Cl2N2S
Molecular Mass: 221.10694
Monoisotopic Mass: 219.96287456
SMILES and InChIs

SMILES:
C(=S)(Nc1c(cc(cc1)Cl)Cl)N
Canonical SMILES:
NC(=S)Nc1ccc(cc1Cl)Cl
InChI:
InChI=1S/C7H6Cl2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey:
HSWCDFOASWNGOM-UHFFFAOYSA-N

Cite this record

CBID:44274 http://www.chembase.cn/molecule-44274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-dichlorophenyl)thiourea
IUPAC Traditional name
2,4-dichlorophenylthiourea
Synonyms
N-(2,4-Dichlorophenyl)thiourea
N-(2,4-Dichlorophenyl)thiourea
(2,4-dichlorophenyl)thiourea
N-(2,4-二氯苯基)硫脲
CAS Number
6326-14-3
EC Number
000-000-0
MDL Number
MFCD00022161
Beilstein Number
2096917
PubChem SID
162049037
PubChem CID
2746442

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.2721  H Acceptors
H Donor LogD (pH = 5.5) 2.9752998 
LogD (pH = 7.4) 2.9698687  Log P 2.9753697 
Molar Refractivity 57.1982 cm3 Polarizability 21.635162 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-160°C expand Show data source
160°C expand Show data source
163 - 165 °C expand Show data source
Hydrophobicity(logP)
2.019 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
36-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P280F-P309-P310 expand Show data source
Purity
>95% expand Show data source
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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