5-Phenyl-1,3,4-oxadiazole-2-thiol

HCID 735254CAS 3004-42-0
Substructure searchFind similar structures

Basic information

Standard SMILES
S=c1[nH]nc(-c2ccccc2)o1
InChIKey
FOHWXVBZGSVUGO-UHFFFAOYSA-N
Molecular formula
C8H6N2OS
Average molar mass
178.21 g/mol
Monoisotopic mass
178.02008381

Overview

structure in first source

Names & identifiers

Preferred name
5-Phenyl-1,3,4-oxadiazole-2-thiol
IUPAC
5-phenyl-3H-1,3,4-oxadiazole-2-thione
English name
5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thiol
Molecular formula
C8H6N2OS
Molecular weight
178.21

Names & synonyms

5-Phenyl-1,3,4-oxadiazole-2-thiol3004-42-05-Phenyl-1,3,4-oxadiazole-2(3H)-thione1,3,4-Oxadiazole-2(3H)-thione, 5-phenyl-DTXSID4062773RefChem:412383DTXCID0038122221-103-9MFCD000304672-Phenyl-1,3,4-oxadiazole-5-thiol5-phenyl-3H-1,3,4-oxadiazole-2-thione5-Phenyl-[1,3,4]oxadiazole-2-thiol
Show more names
HA-43AKOS TOT-0317AKOS TOT-0338ASISCHEM Y91601ASISCHEM Y67912AKOS BBS-00007238RARECHEM BG FB 0043CHEMBRDG-BB 4012406
2-Fenil-5-mercapto-1,3,4-ossadiazoloCHEMBL11643165-phenyl-1,3,4-oxadiazol-2-yl hydrosulfide1,3,4-OXADIAZOLE-5-THIOL, 2-PHENYL-phenyl-1,3,4-oxadiazole-2-thiol5-phenyl-1,3,4-oxadiazole-2-thione5-Phenyl-134-oxadiazole-2(3H)-thione1630090-69-5

Database identifiers

CAS
3004-42-0
PubChem CID
735254
DTXSID
DTXSID4062773
ChEMBL
CHEMBL1164316
EC Number
221-103-9
Nikkaji
J38.330I

Properties

Computed structural properties

XLogP
2
Topological polar surface area
65.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
12

Physicochemical properties

Melting point
219 · 219-222 °C(lit.)
Boiling point
247 ℃ · 247℃
Density
1.38 · 1.38
refractive index
1.569 · 1.5690 (estimate)
Flash point
103 ℃ · 103℃
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk
3
tsca
TSCA listed
rtecs
RO0829900
hs_code
29349990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3,4-Oxadiazole-2(3H)-thione, 5-phenyl-: INACTIVE

Upstream & downstream products

Suppliers50 total

苏州道澜生物医药科技有限公司15952404857 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

4 records
New reaction record

Linked notes

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