Basic information
- CAS
91721-50-5- Standard SMILES
COc1cc(-c2noc(CCl)n2)cc(OC)c1OC- InChIKey
XAMYNUKAAHNQJK-UHFFFAOYSA-N- Molecular formula
- C12H13ClN2O4
- Average molar mass
- 284.69 g/mol
- Monoisotopic mass
- 284.0563846
Names & identifiers
- Preferred name
- 5-(Chloromethyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
- IUPAC
- 5-(chloromethyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
- English name
- 5-(chloromethyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
- Molecular formula
- C12H13ClN2O4
- Molecular weight
- 284.7
Names & synonyms
5-(chloromethyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole91721-50-5MFCD01899636RDA72150STK945826AKOS003269793EN300-108815G558051,2,4-Oxadiazole, 5-(chloromethyl)-3-(3,4,5-trimethoxyphenyl)-
Database identifiers
- CAS
91721-50-5- PubChem CID
- 4606397
- EC Number
- 172-413-5
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 270
Physicochemical properties
- Boiling point
- 415.3 · 415.3±55.0 °C(Predicted)
- Density
- 1.272 · 1.272±0.06 g/cm3(Predicted)
- pka
- -1.84 · -1.84±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
OTAVA-BB[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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