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4947-89-1 molecular structure
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(3-chlorophenyl)thiourea

ChemBase ID: 52351
Molecular Formular: C7H7ClN2S
Molecular Mass: 186.66188
Monoisotopic Mass: 186.00184691
SMILES and InChIs

SMILES:
N(C(=S)N)c1cc(ccc1)Cl
Canonical SMILES:
NC(=S)Nc1cccc(c1)Cl
InChI:
InChI=1S/C7H7ClN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey:
LSYZRUOXXOTVAV-UHFFFAOYSA-N

Cite this record

CBID:52351 http://www.chembase.cn/molecule-52351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chlorophenyl)thiourea
IUPAC Traditional name
3-chlorophenylthiourea
Synonyms
1-(3-Chlorophenyl)-2-thiourea
N-(3-Chlorophenyl)thiourea
1-(Carbamothioylamino)-3-chlorobenzene
1-Chloro-3-thioureidobenzene
3-Chlorophenylthiourea
N-(3-chlorophenyl)thiourea
(3-chlorophenyl)thiourea
3-氯苯(基)硫脲
CAS Number
4947-89-1
MDL Number
MFCD00022165
Beilstein Number
2090370
PubChem SID
162057114
PubChem CID
2734794

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.342276  H Acceptors
H Donor LogD (pH = 5.5) 2.3712656 
LogD (pH = 7.4) 2.3666399  Log P 2.371325 
Molar Refractivity 52.3934 cm3 Polarizability 19.733442 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
137-140°C expand Show data source
137-140°C expand Show data source
138°C expand Show data source
Hydrophobicity(logP)
1.76 expand Show data source
Storage Warning
IRRITANT expand Show data source
Very Toxic expand Show data source
RTECS
YS7000000 expand Show data source
European Hazard Symbols
Highly toxic Highly 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
II expand Show data source
Risk Statements
28 expand Show data source
Safety Statements
28-36/37-45 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
H300 expand Show data source
GHS Precautionary statements
P280F-P301+P310-P302+P350-P330-P405-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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