Basic information
- CAS
85292-45-1- Standard SMILES
O=C(O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1- InChIKey
KJSLGQIRTJNTKD-UHFFFAOYSA-N- Molecular formula
- C15H10N2O3
- Average molar mass
- 266.25 g/mol
- Monoisotopic mass
- 266.06914219
Names & identifiers
- Preferred name
- 4-(5-Phenyl-1,3,4-oxadiazol-2-yl)benzoic acid
- IUPAC
- 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoic acid
- English name
- 4-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)BENZOIC ACID
- Molecular formula
- C15H10N2O3
- Molecular weight
- 266.25
Names & synonyms
4-(5-Phenyl-1,3,4-oxadiazol-2-yl)benzoic acid85292-45-1DTXSID403444554-[5-phenyl-1,3,4-oxadiazol-2-yl]benzoic acidRefChem:288356DTXCID00295530845-281-8Benzoic acid,4-(5-phenyl-1,3,4-oxadiazol-2-yl)-HMS2873O19Cambridge id 6434012AK-918/05728025MLS001197418
Show more names
Benzoic acid, 4-(5-phenyl-1,3,4-oxadiazol-2-yl)-
SCHEMBL48833184-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)BENZOICACIDCHEMBL1613018CCG-16969MFCD00491629STK388687AKOS001312266SMR000555277
Database identifiers
- CAS
85292-45-1- PubChem CID
- 596995
- DTXSID
DTXSID40344455- ChEMBL
CHEMBL1613018- EC Number
- 845-281-8
- Nikkaji
- J3.146.337H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 336
Experimental & physicochemical properties
Solubility>39.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 220 · 220-230 °C (sublm)
- Boiling point
- 484.3 · 484.3±47.0 °C(Predicted)
- Density
- 1.319 · 1.319±0.06 g/cm3(Predicted)
- pka
- 3.46 · 3.46±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H302-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers5 total
Ryan Scientific, Inc.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
MATRIX[email protected]
ENAMINE-CHI[email protected]
Related reactions
4 records
Compound notes
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