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13124-11-3 molecular structure
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3-amino-1-(2,4-dichlorophenyl)thiourea

ChemBase ID: 33240
Molecular Formular: C7H7Cl2N3S
Molecular Mass: 236.12158
Monoisotopic Mass: 234.9737736
SMILES and InChIs

SMILES:
C(=S)(Nc1c(cc(cc1)Cl)Cl)NN
Canonical SMILES:
NNC(=S)Nc1ccc(cc1Cl)Cl
InChI:
InChI=1S/C7H7Cl2N3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKey:
PEWKSNLNCRYBNV-UHFFFAOYSA-N

Cite this record

CBID:33240 http://www.chembase.cn/molecule-33240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2,4-dichlorophenyl)thiourea
IUPAC Traditional name
3-amino-1-(2,4-dichlorophenyl)thiourea
Synonyms
4-(2,4-Dichlorophenyl)-3-thiosemicarbazide
N-(2,4-Dichlorophenyl)hydrazinecarbothioamide
4-(2,4-二氯苯)-3-氨基硫脲
CAS Number
13124-11-3
EC Number
000-000-0
MDL Number
MFCD00041272
Beilstein Number
651150
PubChem SID
160996547
PubChem CID
1810299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1810299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.244059  H Acceptors
H Donor LogD (pH = 5.5) 2.6724944 
LogD (pH = 7.4) 2.6729484  Log P 2.6788938 
Molar Refractivity 61.6823 cm3 Polarizability 23.071228 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167-170°C expand Show data source
167-170°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X 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
P264-P270-P301+P310-P321-P405-P501A 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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