5-(3,4-Dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
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Basic information
- CAS
33282-17-6- Standard SMILES
COc1ccc(-c2cc(C(=O)O)no2)cc1OC- InChIKey
XIPXHDKCCWLQEV-UHFFFAOYSA-N- Molecular formula
- C12H11NO5
- Average molar mass
- 249.22 g/mol
- Monoisotopic mass
- 249.06372245
Names & identifiers
- Preferred name
- 5-(3,4-Dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
- IUPAC
- 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
- English name
- 5-(3,4-DIMETHOXY-PHENYL)-ISOXAZOLE-3-CARBOXYLIC ACID
- Molecular formula
- C12H11NO5
- Molecular weight
- 249.22
Names & synonyms
5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid5-(3,4-dimethoxyphenyl)-3-isoxazolecarboxylic acidRefChem:529694989-670-133282-17-65-(3,4-dimethoxyphenyl)isoxazole-3-carboxylic acid5-(3,4-Dimethoxy-phenyl)-isoxazole-3-carboxylic acidMFCD05667173ZINC8109653-isoxazolecarboxylic acid, 5-(3,4-dimethoxyphenyl)-BAS 07803750SCHEMBL17731967
Show more names
AKOS B022854AKOS PAO-1626OTAVA-BB 1055304VITAS-BB TBB001559ART-CHEM-BB B022854TIMTEC-BB SBB007151
DTXSID30360220ALBB-009769BBL010168SBB007151STK346776AKOS000141703NCGC00332238-01VS-02354
Database identifiers
- CAS
33282-17-6- PubChem CID
- 1090980
- DTXSID
DTXSID30360220- EC Number
- 989-670-1
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 81.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Boiling point
- 461.6 · 461.6±45.0 °C(Predicted)
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.3 · 3.30±0.10(Predicted)
- form
- solid
- InChI
- 1S/C12H11NO5/c1-16-9-4-3-7(5-11(9)17-2)10-6-8(12(14)15)13-18-10/h3-6H,1-2H3,(H,14,15)
- InChIKey
- XIPXHDKCCWLQEV-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1OC)-c2cc(no2)C(O)=O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Hazard Codes
- Xi
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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