4,5-Dimethyl-isoxazole-3-carboxylic acid
Basic information
- CAS
100047-61-8- Standard SMILES
Cc1onc(C(=O)O)c1C- InChIKey
KLPASEZGNSBTBD-UHFFFAOYSA-N- Molecular formula
- C6H7NO3
- Average molar mass
- 141.12 g/mol
- Monoisotopic mass
- 141.04259309
Names & identifiers
- Preferred name
- 4,5-Dimethyl-isoxazole-3-carboxylic acid
- IUPAC
- 4,5-dimethyl-1,2-oxazole-3-carboxylic acid
- English name
- 4,5-Dimethyl-isoxazole-3-carboxylic acid
- Molecular formula
- C6H7NO3
- Molecular weight
- 141.12
Names & synonyms
4,5-DIMETHYL-ISOXAZOLE-3-CARBOXYLIC ACIDRefChem:507844812-393-3100047-61-84,5-dimethylisoxazole-3-carboxylic acid4,5-dimethyl-1,2-oxazole-3-carboxylic acidMFCD05667138dimethyl-1,2-oxazole-3-carboxylic acid3-Isoxazolecarboxylic acid, 4,5-dimethyl-ALBB-004546SCHEMBL2131097DTXSID90426997
Show more names
KLPASEZGNSBTBD-UHFFFAOYSA-NSBB022659STK312504AKOS0003114464,5-dimethylisoxazole-3-carboxylicacidCCG-3216694,5-Dimethyl-3-isoxazole carboxylic acidAS-37652
Database identifiers
- CAS
100047-61-8- PubChem CID
- 7018552
- DTXSID
DTXSID90426997- EC Number
- 812-393-3
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 154 °C · 154 °C(Solv: benzene (71-43-2))
- Boiling point
- 318.7 · 318.7±37.0 °C(Predicted)
- Density
- 1.276 · 1.276±0.06 g/cm3(Predicted)
- pka
- 3.14 · 3.14±0.32(Predicted)
- form
- solid
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 280 · P280-P301+P312-P362+P364
- HazardClass
- IRRITANT
- HS Code
- 2934999090 · 2934999090
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P280-P301+P312-P362+P364
Suppliers
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Related reactions
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Compound notes
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