Basic information
- CAS
30842-90-1- Standard SMILES
Cc1ccon1- InChIKey
CUMCMYMKECWGHO-UHFFFAOYSA-N- Molecular formula
- C4H5NO
- Average molar mass
- 83.09 g/mol
- Monoisotopic mass
- 83.03711378
Names & identifiers
- Preferred name
- 3-Methylisoxazole
- IUPAC
- 3-methyl-1,2-oxazole
- English name
- ISOXAZOLE, 3-METHYL-
- Molecular formula
- C4H5NO
- Molecular weight
- 83.09
Names & synonyms
3-Methylisoxazole30842-90-1Isoxazole, 3-methyl-P8WZL93LEONSC 52270UNII-P8WZL93LEONSC-52270DTXSID20184856RefChem:94925Isoxazole, 3-methyl-(8CI)DTXCID60107347Isoxazole, 3-methyl-(8CI)(9CI)
Show more names
3-methyl-1,2-oxazole3-Methyl-isoxazoleMFCD00020814Isoxazole, 3-methyl- (8CI)(9CI)methylisoxazole3-methylisoxazole analogueSCHEMBL6039SCHEMBL101990
Database identifiers
- CAS
30842-90-1- PubChem CID
- 96098
- DTXSID
DTXSID20184856- UNII
- P8WZL93LEO
- EC Number
- 838-980-4
- Nikkaji
- J674B
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 46.8
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Physicochemical properties
- Boiling point
- 119 ℃ · 119℃
- Density
- 1.016 · 1.016
- refractive index
- 1.455 · 1.4550 (estimate)
- Flash point
- 21 ℃ · 21℃
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- pka
- -1.39 · -1.39±0.50(Predicted)
- FDA UNII
- 8 WZL93LEO · P8WZL93LEO
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 210 · P210
- RIDADR
- 1993 · 1993
- HazardClass
- 3.2 · 3.2
- PackingGroup
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 3 (100%)
Safety data
- ridadr
- 1993
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_class
- 3.2
- packing_group
- III
- Hazard statements
- H225
- Precautionary statements
- P210
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers25 total
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
上海拓朴医药科技有限公司+86 (21) 5196-9732
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
Related reactions
178 records
Compound notes
Loading…