Basic information
- CAS
465514-11-8- Standard SMILES
O=Cc1cc(-c2cccs2)on1- InChIKey
ICENILRKNUKRPB-UHFFFAOYSA-N- Molecular formula
- C8H5NO2S
- Average molar mass
- 179.2 g/mol
- Monoisotopic mass
- 179.0040994
Names & identifiers
- Preferred name
- 5-Thiophen-2-yl-isoxazole-3-carbaldehyde
- IUPAC
- 5-thiophen-2-yl-1,2-oxazole-3-carbaldehyde
- English name
- 5-(2-Thienyl)-3-isoxazolecarbaldehyde
- Molecular formula
- C8H5NO2S
- Molecular weight
- 179.2
Names & synonyms
5-Thiophen-2-yl-isoxazole-3-carbaldehyde5-(Thiophen-2-yl)isoxazole-3-carboxaldehydeRefChem:537979692-233-5465514-11-85-(2-Thienyl)-3-isoxazolecarbaldehyde5-(thiophen-2-yl)isoxazole-3-carbaldehyde3-Formyl-5-(thien-2-yl)isoxazole5-(thiophen-2-yl)-1,2-oxazole-3-carbaldehyde5-thiophen-2-yl-1,2-oxazole-3-carbaldehydeMFCD030861605-(2-thienyl)isoxazole-3-carbaldehyde
Show more names
5-(2-THIENYL)-3-ISOXAZOLECARBOXALDEHYDE3-Isoxazolecarboxaldehyde,5-(2-thienyl)-5-(2-Thienyl)-3-isoxazolecarboxaldehyde90%5-(Thien-2-yl)isoxazole-3-carboxaldehyde90%5-(2-Thienyl)-3-isoxazolecarboxaldehyde 90%
5-(Thien-2-yl)isoxazole-3-carboxaldehydeSCHEMBL620758SCHEMBL28019211DTXSID20380174ICENILRKNUKRPB-UHFFFAOYSA-NSBB089542AKOS006229049AS-5583
Database identifiers
- CAS
465514-11-8
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Melting point
- 66 °C · 66 °C
- Boiling point
- 365.6 · 365.6±32.0 °C(Predicted)
- Density
- 1.358 · 1.358±0.06 g/cm3(Predicted)
- form
- solid
- pka
- -5.7 · -5.70±0.50(Predicted)
- InChI
- 1S/C8H5NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-5H
- InChIKey
- ICENILRKNUKRPB-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(on1)-c2cccs2
- CAS DataBase Reference
- 465514 · 465514-11-8
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- Hazard Codes
- Xn
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Suppliers15 total
湖南嘉航医药科技有限公司85521272 15200744171 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
成都添福瑞生物科技有限公司18030648795 18030648795 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海丽康新材料有限公司+86-16631818819 +86-17736933208 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
Aladdin Scientific[email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Related reactions
9 records
Compound notes
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