Methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
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Basic information
- CAS
209912-44-7- Standard SMILES
COC(=O)c1ccc(-c2nc(C)no2)cc1- InChIKey
PJYMNVKGDLTDJE-UHFFFAOYSA-N- Molecular formula
- C11H10N2O3
- Average molar mass
- 218.21 g/mol
- Monoisotopic mass
- 218.06914219
Names & identifiers
- Preferred name
- Methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
- IUPAC
- methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
- English name
- Methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
- Molecular formula
- C11H10N2O3
- Molecular weight
- 218.21
Names & synonyms
Methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate209912-44-7MFCD08690288Benzoic acid, 4-(3-methyl-1,2,4-oxadiazol-5-yl)-, methyl esterSCHEMBL1169327DTXSID00455071PJYMNVKGDLTDJE-UHFFFAOYSA-NSBB095569BS-22053DB-066394CS-0204921F635445
Show more names
Methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate 97+%
Database identifiers
- CAS
209912-44-7- PubChem CID
- 11096067
- DTXSID
DTXSID00455071- Nikkaji
- J971.452I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 65.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 160 °C · 160 °C
- Boiling point
- 359.1 · 359.1±44.0 °C(Predicted)
- Density
- 1.225 · 1.225±0.06 g/cm3(Predicted)
- pka
- -0.83 · -0.83±0.25(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Note
- Harmful
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_note
- Harmful
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
3 records
Compound notes
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