Basic information
- CAS
3209-71-0- Standard SMILES
O=C(O)c1ccon1- InChIKey
UXYRXGFUANQKTA-UHFFFAOYSA-N- Molecular formula
- C4H3NO3
- Average molar mass
- 113.07 g/mol
- Monoisotopic mass
- 113.01129296
Names & identifiers
- Preferred name
- 3-Isoxazolecarboxylic acid
- IUPAC
- 1,2-oxazole-3-carboxylic acid
- English name
- 3-Isoxazolecarboxylic acid
- Molecular formula
- C4H3NO3
- Molecular weight
- 113.07
Names & synonyms
3-Isoxazolecarboxylic acid1,2-oxazole-3-carboxylic AcidDTXSID20461134RefChem:502893DTXCID80411953819-129-63209-71-0Isoxazole-3-carboxylic acidisoxazolecarboxylic acidMFCD06738796Isoxazole-3-carboxylicacidSCHEMBL109365
Show more names
AKOS PAO-1373Isoxazole-3-carboxylicaciIsoxazol-3-carboxylic acidisoxazole-3-carboxylic acid(SALTDATA: FREE)1,2-Oxazole-3-carboxylic acid, 3-Carboxyisoxazole3-Isoxazolecarboxylic acid CAS#3209-71-0 Molecular Formula:C4H3NO3 Molecular weight: 113.07 Specification: 98%min
AKOS000505618CS-W008200PB26232SY031545EN300-22245F8887-4797isoxazole-3-carboxylicA821129
Database identifiers
- CAS
3209-71-0- PubChem CID
- 11286453
- DTXSID
DTXSID20461134- ChEMBL
CHEMBL133541- EC Number
- 819-129-6
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 149 °C · 149 °C
- Boiling point
- 321.2 · 321.2±15.0 °C(Predicted)
- Density
- 1.449 · 1.449±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- crystalline solid
- pka
- 3.39 · 3.39±0.10(Predicted)
- color
- White
- InChI
- InChI=1S/C4H3NO3/c6-4(7)3-1-2-8-5-3/h1-2H,(H,6,7)
- InChIKey
- UXYRXGFUANQKTA-UHFFFAOYSA-N
- SMILES
- O1C=CC(C(O)=O)=N1
- CAS DataBase Reference
- 3209 · 3209-71-0
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- HS Code
- 2934999090 · 2934999090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京颖诺凯胜科技有限公司010-56541685 13070143590 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
22 records
Compound notes
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