Basic information
- CAS
100517-43-9- Standard SMILES
O=C(O)c1cc(-c2cccc(Cl)c2)no1- InChIKey
HNYLKRYOMWDUOY-UHFFFAOYSA-N- Molecular formula
- C10H6ClNO3
- Average molar mass
- 223.61 g/mol
- Monoisotopic mass
- 223.0036207
Names & identifiers
- Preferred name
- 3-(3-Chlorophenyl)isoxazole-5-carboxylic acid
- IUPAC
- 3-(3-chlorophenyl)-1,2-oxazole-5-carboxylic acid
- English name
- 3-(3-Chloro-phenyl)-isoxazole-5-carboxylic acid
- Molecular formula
- C10H6ClNO3
- Molecular weight
- 223.61
Names & synonyms
3-(3-chlorophenyl)isoxazole-5-carboxylic acidRefChem:491939837-258-6100517-43-93-(3-chlorophenyl)-1,2-oxazole-5-carboxylic acid3-(3-CHLORO-PHENYL)-ISOXAZOLE-5-CARBOXYLIC ACIDMFCD067961263-(3-Chlorophenyl)isoxazole-5-carboxylicacidSCHEMBL614637DTXSID00652902HNYLKRYOMWDUOY-UHFFFAOYSA-NHTS31120
Show more names
3-(3-Chlorophenyl)-5-isoxazolecarboxylic acid5-Isoxazolecarboxylic acid, 3-(3-chlorophenyl)-JR-13507, 3-(3-Chlorophenyl)isoxazole-5-carboxylic acid, 97%
STL433499AKOS008123548SB30062DB-058443ST4150413CS-0340126EN300-60297G84558
Database identifiers
- CAS
100517-43-9- PubChem CID
- 33787232
- DTXSID
DTXSID00652902- EC Number
- 837-258-6
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Boiling point
- 462.2 · 462.2±35.0 °C(Predicted)
- Density
- 1.44 · 1.440±0.06 g/cm3(Predicted)
- pka
- 2.14 · 2.14±0.10(Predicted)
- form
- solid
- InChI
- 1S/C10H6ClNO3/c11-7-3-1-2-6(4-7)8-5-9(10(13)14)15-12-8/h1-5H,(H,13,14)
- InChIKey
- HNYLKRYOMWDUOY-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(no1)-c2cccc(Cl)c2
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers17 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
上海卡洛化学有限公司21-33526724 18930996265 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
南京伶亚生物医药科技有限公司18068075658 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
上海智乾生物科技有限公司[email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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