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34176-52-8 molecular structure
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2-hydrazinyl-4-phenyl-1,3-thiazole

ChemBase ID: 140506
Molecular Formular: C9H9N3S
Molecular Mass: 191.25286
Monoisotopic Mass: 191.0517183
SMILES and InChIs

SMILES:
c1ccc(cc1)c1csc(n1)NN
Canonical SMILES:
NNc1scc(n1)c1ccccc1
InChI:
InChI=1S/C9H9N3S/c10-12-9-11-8(6-13-9)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)
InChIKey:
VTOUNUQLXMNNMQ-UHFFFAOYSA-N

Cite this record

CBID:140506 http://www.chembase.cn/molecule-140506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydrazinyl-4-phenyl-1,3-thiazole
IUPAC Traditional name
2-hydrazinyl-4-phenyl-1,3-thiazole
Synonyms
4-Phenyl-2(3H)-thiazolone hydrazone
2-Hydrazino-4-phenylthiazole
4-苯基-2(3H)-噻唑酮腙
2-肼基-4-苯基噻唑
CAS Number
34176-52-8
MDL Number
MFCD00088859
PubChem SID
24885592
162234750
PubChem CID
98613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
680753 external link Add to cart Please log in.
Data Source Data ID
PubChem 98613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.128352  H Acceptors
H Donor LogD (pH = 5.5) 2.4232297 
LogD (pH = 7.4) 2.4410374  Log P 2.7410069 
Molar Refractivity 55.2106 cm3 Polarizability 21.613478 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-167 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H9N3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680753 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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