5-Phenyl-1,3,4-oxadiazole-2-propionic acid
Basic information
- CAS
23464-98-4- Standard SMILES
O=C(O)CCc1nnc(-c2ccccc2)o1- InChIKey
CUYMDSTYUZAYFH-UHFFFAOYSA-N- Molecular formula
- C11H10N2O3
- Average molar mass
- 218.21 g/mol
- Monoisotopic mass
- 218.06914218
Names & identifiers
- Preferred name
- 5-Phenyl-1,3,4-oxadiazole-2-propionic acid
- IUPAC
- 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
- English name
- 3-(5-Phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
- Molecular formula
- C11H10N2O3
- Molecular weight
- 218.21
Names & synonyms
5-Phenyl-1,3,4-oxadiazole-2-propionic acidRefChem:537654625-287-53-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid23464-98-43-(5-Phenyl-[1,3,4]oxadiazol-2-yl)-propionic acidMFCD012445021,3,4-Oxadiazole-2-propanoicacid, 5-phenyl-SCHEMBL561946CHEMBL4442518DTXSID60427850BDBM50530953
Show more names
AKOS AUF20685-PHENYL-1,3,4-OXADIAZOLE-2-PROPIONIC A&1,3,4-Oxadiazole-2-propanoic acid, 5-phenyl-5-Phenyl-1,3,4-oxadiazole-2-propionic acid 97%3-(5-Phenyl-1,3,4-oxadiazol-2-yl)propanoic acid 97%JR-9558, 3-(5-Phenyl-1,3,4-oxadiazol-2-yl)propanoic acid, 97%
STK632634AKOS000117788SY152118CS-02345335-Phenyl-1,3,4-oxadiazole-2-propionic acid, 97%3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)PROPANOICACIDHMS1744C22BBL010832
Database identifiers
- CAS
23464-98-4- PubChem CID
- 7130633
- DTXSID
DTXSID60427850- ChEMBL
CHEMBL4442518- EC Number
- 625-287-5
- Nikkaji
- J3.214.812C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 139 · 139-143°C
- Boiling point
- 433.4 · 433.4±47.0 °C(Predicted)
- Density
- 1.299 · 1.299±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.07 · 4.07±0.10(Predicted)
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C11H10N2O3/c14-10(15)7-6-9-12-13-11(16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
- InChIKey
- CUYMDSTYUZAYFH-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1nnc(o1)-c2ccccc2
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- PPE
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Suppliers
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Related reactions
10 records
Compound notes
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