Basic information
- CAS
33282-21-2- Standard SMILES
Cc1ccc(-c2cc(C(=O)O)no2)cc1- InChIKey
DDCNRVJWVNUYDO-UHFFFAOYSA-N- Molecular formula
- C11H9NO3
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.05824315
Names & identifiers
- Preferred name
- 5-(4-Methylphenyl)isoxazole-3-carboxylic acid
- IUPAC
- 5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid
- English name
- 5-(4-Methylphenyl)isoxazole-3-carboxyli&
- Molecular formula
- C11H9NO3
- Molecular weight
- 203.19
Names & synonyms
5-(4-Methylphenyl)isoxazole-3-carboxylic acidRefChem:530475622-760-833282-21-25-(p-Tolyl)isoxazole-3-carboxylic acid5-p-Tolyl-isoxazole-3-carboxylic acid5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acidMFCD049695835-P-TOLYLISOXAZOLE-3-CARBOXYLIC ACIDDTXSID00359585CS-0072681EN300-83699
Show more names
5-(4-Methylphenyl)isoxazole-3-carboxyli&5-(4-METHYLPHENYL)ISOXAZOLE-3-CARBOXYLIC3-Isoxazolecarboxylic acid, 5-(4-methylphenyl)-5- (4-methylphenyl) Isothiazole 3-carboxylic acid5-(4-Methylphenyl)isoxazole-3-carboxylic acid 97%
5- p -Tolyl-isoxazole-3-carboxylic acidFT-0698258SCHEMBL892878orb3022972TPL0016BBL013071SBB009475STK313038
Database identifiers
- CAS
33282-21-2- PubChem CID
- 973883
- DTXSID
DTXSID00359585- EC Number
Properties
Computed structural properties
- XLogP
- 2.3
- 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
- 236
Physicochemical properties
- Melting point
- 184 °C · 184 °C (dec.) (lit.)
- Boiling point
- 433.5 · 433.5±33.0 °C(Predicted)
- Density
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 3.33 · 3.33±0.10(Predicted)
- InChI
- 1S/C11H9NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-6H,1H3,(H,13,14)
- InChIKey
- DDCNRVJWVNUYDO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)-c2cc(no2)C(O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 315 · H315-H317-H319-H334-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P342+P311
- target organs
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- hs_code
- 2934999090
- risk_code
- 22-36/37/38-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-36-45
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H317-H319-H334-H335
- Hazard Classifications
- Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338-P342+P311
Chemistry & industry
Suppliers36 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
浙江雅辰药物科技股份有限公司13674959855 13674959855 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…