5-(3-Methoxyphenyl)isoxazole-3-carboxylic acid
Basic information
- CAS
668971-56-0- Standard SMILES
COc1cccc(-c2cc(C(=O)O)no2)c1- InChIKey
MQNOGHHJKQIZKN-UHFFFAOYSA-N- Molecular formula
- C11H9NO4
- Average molar mass
- 219.19 g/mol
- Monoisotopic mass
- 219.05315777
Names & identifiers
- Preferred name
- 5-(3-Methoxyphenyl)isoxazole-3-carboxylic acid
- IUPAC
- 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
- English name
- 5-(3-Methoxy-phenyl)-isoxazole-3-carboxylic acid
- Molecular formula
- C11H9NO4
- Molecular weight
- 219.19
Names & synonyms
668971-56-05-(3-methoxyphenyl)isoxazole-3-carboxylic acidDTXSID20360219RefChem:299708DTXCID103112705-(3-Methoxy-phenyl)-isoxazole-3-carboxylic acid5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acidMFCD052380713-ISOXAZOLECARBOXYLIC ACID, 5-(3-METHOXYPHENYL)-MLS000124045SCHEMBL11796475-(3-METHOXYPHENYL)-3-ISOXAZOLECARBOXYLIC ACID
Show more names
5-(3-methoxyphenyl)isoxazole-3-carboxylic acid(SALTDATA: FREE)
CHEMBL1468703TIMTEC-BB SBB011407MQNOGHHJKQIZKN-UHFFFAOYSA-NHMS2477F23ALBB-009773SBB011407STK341696AKOS000302797
Database identifiers
- CAS
668971-56-0- PubChem CID
- 1090979
- DTXSID
DTXSID20360219- ChEMBL
CHEMBL1468703
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
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
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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