4-(5-Sulfanyl-1,3,4-oxadiazol-2-yl)benzoic acid
Basic information
- CAS
1384429-10-0- Standard SMILES
O=C(O)c1ccc(-c2n[nH]c(=S)o2)cc1- InChIKey
YVUSBBGIDJYPPH-UHFFFAOYSA-N- Molecular formula
- C9H6N2O3S
- Average molar mass
- 222.22 g/mol
- Monoisotopic mass
- 222.00991323
Names & identifiers
- Preferred name
- 4-(5-Sulfanyl-1,3,4-oxadiazol-2-yl)benzoic acid
- IUPAC
- 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzoic acid
Names & synonyms
1384429-10-04-(5-sulfanyl-1,3,4-oxadiazol-2-yl)benzoic acidRefChem:514798824-603-04-(5-mercapto-1,3,4-oxadiazol-2-yl)benzoic acidMFCD221963614-(5-thioxo-1,3,4-oxadiazol-2-yl)benzoic acid4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzoic acid4-(4,5-Dihydro-5-thioxo-1,3,4-oxadiazol-2-yl)benzoic acidSCHEMBL25835877JFC42910AKOS024124104
Show more names
AS-94862SY134693DB-395594EN300-100176G426094-(5-sulfanyl-1,3,4-oxadiazol-2-yl)benzoicacidZ13350130624-(5-Thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)benzoic acid
Database identifiers
- CAS
1384429-10-0- PubChem CID
- 22972166
- EC Number
- 824-603-0
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 321
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
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Compound notes
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