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25445-77-6 molecular structure
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4-phenyl-1,2,3-thiadiazole

ChemBase ID: 10626
Molecular Formular: C8H6N2S
Molecular Mass: 162.21164
Monoisotopic Mass: 162.0251692
SMILES and InChIs

SMILES:
s1nnc(c1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1csnn1
InChI:
InChI=1S/C8H6N2S/c1-2-4-7(5-3-1)8-6-11-10-9-8/h1-6H
InChIKey:
AWPNFXRMNNPKDW-UHFFFAOYSA-N

Cite this record

CBID:10626 http://www.chembase.cn/molecule-10626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-1,2,3-thiadiazole
IUPAC Traditional name
4-phenyl-1,2,3-thiadiazole
Synonyms
4-Phenyl-1,2,3-thiadiazole
4-Phenyl-1,2,3-thiadiazole
4-苯基-1,2,3-噻二唑
CAS Number
25445-77-6
MDL Number
MFCD00087232
Beilstein Number
119480
PubChem SID
160973933
PubChem CID
270010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 270010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5950587  LogD (pH = 7.4) 2.5950592 
Log P 2.5950592  Molar Refractivity 45.1202 cm3
Polarizability 18.211592 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-80°C expand Show data source
Boiling Point
ca 100°C/1.5mm expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • A convenient source of the 2-phenylethynethiolate anion upon reaction with potassium tert-butoxide: Can. J. Chem., 46, 1057 (1968), which forms thiocarbonyls with CS2 and alkynesulfides with alkyl halides: Molecules, 1, 190 (1996). Undergoes flash vacuum pyrolysis at 500oC to give the unstable phenylthioketene: J. Heterocycl. Chem., 12, 605 (1975).
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PATENTS

PATENTS

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INTERNET

INTERNET

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