Basic information
- CAS
104776-70-7- Standard SMILES
CCOC(=O)c1cc(C(C)=O)on1- InChIKey
WHZRTVZOVQOWLG-UHFFFAOYSA-N- Molecular formula
- C8H9NO4
- Average molar mass
- 183.16 g/mol
- Monoisotopic mass
- 183.05315777
Names & identifiers
- Preferred name
- 5-Acetyl-isoxazole-3-carboxylic acid ethyl ester
- IUPAC
- ethyl 5-acetyl-1,2-oxazole-3-carboxylate
- English name
- Ethyl 5-acetylisoxasole-3-carboxylate
- Molecular formula
- C8H9NO4
- Molecular weight
- 183.16
Names & synonyms
5-Acetyl-isoxazole-3-carboxylic acid ethyl esterRefChem:531906692-268-6Ethyl 5-Acetylisoxazole-3-Carboxylate104776-70-7ethyl 5-acetyl-1,2-oxazole-3-carboxylateMFCD00085046ETHYL 5-ACETYLISOXASOLE-3-CARBOXYLATEMaybridge1_008815SCHEMBL211116HMS566I15DTXSID20371300
Show more names
BUTTPARK 82\12-925-Acetyl-3-isoxazolecarboxylic acid ethyl ester3-Isoxazolecarboxylicacid, 5-acetyl-, ethyl esterEthyl 5-acetyl-1,2-oxazole-3-carboxylate, 5-Acetyl-3-(ethoxycarbonyl)-1,2-oxazole
WHZRTVZOVQOWLG-UHFFFAOYSA-NEEA77670CCG-56042SBB090017AKOS006230013AS-5288SY253628DB-059193
Database identifiers
- CAS
104776-70-7- PubChem CID
- 2736353
- DTXSID
DTXSID20371300- EC Number
- 692-268-6
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 64 · 64-66°C
- Boiling point
- 327.6 · 327.6±27.0 °C(Predicted)
- Density
- 1.209 · 1.209±0.06 g/cm3(Predicted)
- pka
- -7.33 · -7.33±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 280 · P280-P271
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-26-36/37/39
- 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+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2934999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P280-P271
Chemistry & industry
Suppliers19 total
北京炎礼生物科技有限公司18600731423 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
学研惠（武汉）科技有限公司15727060112 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
天津永生生物技术有限公司022-60987737 13512258274;13820956092 · [email protected]
湖州清硫硅生物科技有限公司13626726938 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
湖州澄博生物科技有限公司13626726938
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
郑州艾克姆化工有限公司0371-63315541 13323832564 · [email protected]
郑州汇聚化工有限公司037155153829 18003835034 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
Related reactions
6 records
Compound notes
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