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42135-75-1 molecular structure
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3-amino-1-(2-chlorophenyl)thiourea

ChemBase ID: 52349
Molecular Formular: C7H8ClN3S
Molecular Mass: 201.67652
Monoisotopic Mass: 201.01274595
SMILES and InChIs

SMILES:
NNC(=S)Nc1c(cccc1)Cl
Canonical SMILES:
NNC(=S)Nc1ccccc1Cl
InChI:
InChI=1S/C7H8ClN3S/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey:
OLLXBDOYXPALCA-UHFFFAOYSA-N

Cite this record

CBID:52349 http://www.chembase.cn/molecule-52349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2-chlorophenyl)thiourea
IUPAC Traditional name
3-amino-1-(2-chlorophenyl)thiourea
Synonyms
4-(2-Chlorophenyl)-3-thiosemicarbazide
4-(2-Chlorophenyl)-3-thiosemicarbazide
4-2-氯苯基-3-氨基硫脲
CAS Number
42135-75-1
MDL Number
MFCD00041271
Beilstein Number
2805748
PubChem SID
162057112
PubChem CID
717704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 717704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.296476  H Acceptors
H Donor LogD (pH = 5.5) 2.068458 
LogD (pH = 7.4) 2.069566  Log P 2.0748491 
Molar Refractivity 56.8775 cm3 Polarizability 21.176714 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
136-138°C expand Show data source
136-140°C expand Show data source
Storage Warning
IRRITANT 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
P280H-P309-P310 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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