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60-10-6 molecular structure
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3-(phenylamino)-1-(phenylimino)thiourea

ChemBase ID: 89268
Molecular Formular: C13H12N4S
Molecular Mass: 256.32618
Monoisotopic Mass: 256.0782674
SMILES and InChIs

SMILES:
N(c1ccccc1)NC(=S)/N=N/c1ccccc1
Canonical SMILES:
S=C(/N=N/c1ccccc1)NNc1ccccc1
InChI:
InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)
InChIKey:
UOFGSWVZMUXXIY-UHFFFAOYSA-N

Cite this record

CBID:89268 http://www.chembase.cn/molecule-89268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(phenylamino)-1-(phenylimino)thiourea
1-(phenylamino)-3-(phenylimino)thiourea
(E)-1-(phenylamino)-3-(phenylimino)thiourea
(E)-3-(phenylamino)-1-(phenylimino)thiourea
IUPAC Traditional name
3-(phenylamino)-1-(phenylimino)thiourea
1-(phenylamino)-3-(phenylimino)thiourea
(E)-1-(phenylamino)-3-(phenylimino)thiourea
dithizone
Synonyms
Dithizone, ACS
Diphenylthiocarbazone
Dithizone
N',2-Diphenyldiazenecarbothiohydrazide 98+%
1,5-Diphenylthiocarbazone
DIPHENYLTHIOCARBAZONE, REAGENT GRADE
Phenyldiazenecarbothioic acid 2-phenylhydrazide
(Phenylazo) thioformic acid 2-phenylhydrazide
DITHIZONE
Dithizone
硫代卡巴腙
硫代卡巴腙, ACS
二苯基硫卡巴腙
双硫腙
CAS Number
60-10-6
EC Number
200-454-1
MDL Number
MFCD00003025
Beilstein Number
748838
Merck Index
143377
PubChem SID
24893923
24851336
24859972
162076149
24867433
PubChem CID
657262
Chemspider ID
571406
Wikipedia Title
Dithizone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.184186  H Acceptors
H Donor LogD (pH = 5.5) 4.2586465 
LogD (pH = 7.4) 4.2585845  Log P 4.2586474 
Molar Refractivity 79.4026 cm3 Polarizability 29.180603 Å3
Polar Surface Area 48.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
Melting Point
168 expand Show data source
168 °C (dec.)(lit.) expand Show data source
168°C expand Show data source
168(dec.)°C expand Show data source
168°C dec. expand Show data source
ca 168°C dec. expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
LQ9450000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
26-37-60 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
P280G-P305+P351+P338-P332+P313 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥85% expand Show data source
≥85.0% expand Show data source
≥98% (chelatometric) expand Show data source
≥99.0% (CHN) expand Show data source
85+% expand Show data source
98% expand Show data source
Grade
ACS reagent expand Show data source
JIS special grade expand Show data source
puriss. p.a. expand Show data source
Reag. Ph. Eur. expand Show data source
REAGENT expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
passes test for sensitivity to heavy metals expand Show data source
Ignition Residue
≤0.2% (as SO4) expand Show data source
≤0.3% expand Show data source
Impurities
≤0.001% heavy metals (as Pb) expand Show data source
Cation Traces
heavy metals: ≤0.002% expand Show data source
Quality
for spectrophotometric det. of Cd, Cu, Hg, Pb, Zn expand Show data source
abs.
absorption/605 nm ≥1450 expand Show data source
Absorbance ratio
A ≥1.55 expand Show data source
Linear Formula
C6H5NHNHCSN=NC6H5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 43820 external link
Other Notes
Reagent for the extraction and separation of heavy metals1,2; Reagent for the extraction and flame atomic absorption spectroscopic determination of metals3,4, Reagent for the spectrophotometric detection of heavy metals5,6
Sigma Aldrich - 194832 external link
Application
Indicator for metals.1
Packaging
10, 50 g in glass bottle
Sigma Aldrich - D5130 external link
Application
本品在重金属的定量测定中可用作滴定剂。

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for extraction of metals. Indicator for metals: Anal. Chim. Acta, 57, 393 (1971).
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PATENTS

PATENTS

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INTERNET

INTERNET

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