Basic information
- Standard SMILES
Cc1noc(C)c1C(=O)O- InChIKey
IJEUISLJVBUNRE-UHFFFAOYSA-N- Molecular formula
- C6H7NO3
- Average molar mass
- 141.12 g/mol
- Monoisotopic mass
- 141.04259308
Names & identifiers
- Preferred name
- 3,5-Dimethylisoxazole-4-carboxylic acid
- IUPAC
- 3,5-dimethyl-1,2-oxazole-4-carboxylic acid
- English name
- 3,5-Dimethylisoxazole-4-carboxylic acid
- Molecular formula
- C6H7NO3
- Molecular weight
- 141.12
Names & synonyms
3,5-Dimethylisoxazole-4-carboxylic acid2510-36-33,5-Dimethyl-4-isoxazolecarboxylic acidEINECS 219-724-5DTXSID00179785RefChem:487038DTXCID60102276219-724-53,5-Dimethylisoxasole-4-carboxylic acid4-Isoxazolecarboxylic acid, 3,5-dimethyl-3,5-dimethyl-1,2-oxazole-4-carboxylic acidMFCD00051657
Show more names
AKOS PAO-1555BUTTPARK 27\08-43RARECHEM AL BO 0995TIMTEC-BB SBB0041583,5-dimethyl-4-isoxazolecarboxylate
dimethyl-1,2-oxazole-4-carboxylic acid3,5-Dimethyl-isoxazole-4-carboxylic acidSTK2884273,5-Dimethylisoxasole-4-carboxylicacidSY0072923,5-Dimethyl-4-isoxazolecarboxylic acid #D46033,5-Dimethylisoxa
Database identifiers
- CAS
2510-36-3- PubChem CID
- 75636
- DTXSID
DTXSID00179785- UNII
- HG288MUN8Q
- EC Number
- 219-724-5
- Nikkaji
- J191.999G
Properties
Computed structural properties
- XLogP
- 0.7
- 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
- 141 · 141-145 °C(lit.)
- Boiling point
- 258.14 °C · 258.14°C (rough estimate)
- Density
- 1.371 · 1.3710 (rough estimate)
- refractive index
- 1.489 · 1.4890 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 2.53 · 2.53±0.32(Predicted)
- color
- White to Almost white
- BRN
- 115819 · 115819
- InChI
- 1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
- InChIKey
- IJEUISLJVBUNRE-UHFFFAOYSA-N
- SMILES
- Cc1noc(C)c1C(O)=O
- CAS DataBase Reference
- 2510 · 2510-36-3(CAS DataBase Reference)
- FDA UNII
- 288 MUN8Q · HG288MUN8Q
- NIST Chemistry Reference
- 3 · 3,5-Dimethylisoxazole-4-carboxylic acid(2510-36-3)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 24 · 24/25-36-22
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29349990 · 29349990
- Storage Class
- 13 · 13 - Non Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 24/25-36-22
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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