4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl-
Basic information
- CAS
23598-72-3- Standard SMILES
Cc1onc(-c2ccccc2Cl)c1C(=O)O- InChIKey
UVEPOHNXGXVOJE-UHFFFAOYSA-N- Molecular formula
- C11H8ClNO3
- Average molar mass
- 237.64 g/mol
- Monoisotopic mass
- 237.0192708
Names & identifiers
- Preferred name
- 4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl-
- IUPAC
- 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
- English name
- 3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid
- Molecular formula
- C11H8ClNO3
- Molecular weight
- 237.64
Names & synonyms
23598-72-33-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl-3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid4-Isoxazolecarboxylic acid, 3-(o-chlorophenyl)-5-methyl-EINECS 245-770-0NSC 81238DTXSID4066913RefChem:524369DTXCID70369054-Isoxazolecarboxylic acid, 3-(o-chlorophenyl)-5-methyl-(8CI)245-770-0
Show more names
CMIC ACIDTIMTEC-BB SBB010107Cloxacillin Impurity D(EP)Cloxacillin Sodium Impurity DCloxacillin USP Related Compound D3-(2-Chlorophenyl)-5-methylisoxazol4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)4-Carboxy-3-(2-chlorophenyl)-5-methylisoxazole
3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid5-methyl-3-(2'-chlorophenyl)-4-isoxazolecarboxylic acidMFCD00020813NSC812383-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acidCloxacillin Sodium EP Impurity D3-(2-Chlorophenyl)-5-methyl-isoxazole-4-carboxylic acidCloxacillin EP Impurity D
Database identifiers
- CAS
23598-72-3- PubChem CID
- 90203
- DTXSID
DTXSID4066913- UNII
- B7ISJ0S9T5
- EC Number
- 245-770-0
- Nikkaji
- J24.400G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Melting point
- 186 °C · 186 °C
- Boiling point
- 374.5 · 374.5±37.0 °C(Predicted)
- Density
- 1.385 · 1.385±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- pka
- 2.07 · 2.07±0.25(Predicted)
- color
- White to Pale Brown
- BRN
- 791928 · 791928
- CAS DataBase Reference
- 23598 · 23598-72-3(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · 4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl- (23598-72-3)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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 (91.3%): 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 46 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (91.3%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2934990002
- risk_code
- 36/37/38-22-37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37/39-22
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl-: INACTIVE
Applications
Uses3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic Acid (Cloxacillin EP Impurity D) is used in the preparation of isoxazolecarboxamides as a class of TGR5 agonists. Also used in the preparation of β-lactamase inhibitors.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
4 records
Compound notes
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