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1520-27-0 molecular structure
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(4-hydroxyphenyl)thiourea

ChemBase ID: 52239
Molecular Formular: C7H8N2OS
Molecular Mass: 168.21622
Monoisotopic Mass: 168.03573389
SMILES and InChIs

SMILES:
N(C(=S)N)c1ccc(cc1)O
Canonical SMILES:
NC(=S)Nc1ccc(cc1)O
InChI:
InChI=1S/C7H8N2OS/c8-7(11)9-5-1-3-6(10)4-2-5/h1-4,10H,(H3,8,9,11)
InChIKey:
QICKOOCQSYZYQB-UHFFFAOYSA-N

Cite this record

CBID:52239 http://www.chembase.cn/molecule-52239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-hydroxyphenyl)thiourea
IUPAC Traditional name
4-hydroxyphenylthiourea
Synonyms
1-(4-Hydroxyphenyl)-2-thiourea
N-(4-Hydroxyphenyl)thiourea
1-(4-hydroxyphenyl)thiourea
N-(4-羟基苯基)硫脲
CAS Number
1520-27-0
MDL Number
MFCD00041186
Beilstein Number
1102429
PubChem SID
162057002
PubChem CID
2759331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.262695  H Acceptors
H Donor LogD (pH = 5.5) 1.463642 
LogD (pH = 7.4) 1.4579467  Log P 1.463715 
Molar Refractivity 49.5695 cm3 Polarizability 18.474535 Å3
Polar Surface Area 58.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214°C (dec) expand Show data source
ca 210°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
YT5250000 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
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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