3-(4-Methylphenyl)-1,2-oxazole-5-carboxylic acid

HCID 19976908

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Basic information

CAS: 134378-95-3
Standard SMILES: Cc1ccc(-c2cc(C(=O)O)on2)cc1
InChIKey: QHISGBCCUGZEEN-UHFFFAOYSA-N
Molecular formula: C11H9NO3
Average molar mass: 203.19 g/mol

Names & identifiers

Preferred name: 3-(4-Methylphenyl)-1,2-oxazole-5-carboxylic acid
IUPAC: 3-(4-methylphenyl)-1,2-oxazole-5-carboxylic acid
English name: 3-(4-methylphenyl)-1,2-oxazole-5-carboxylic acid
Molecular formula: C11H9NO3
Molecular weight: 203.19

Names & synonyms

134378-95-33-(4-methylphenyl)-1,2-oxazole-5-carboxylic acidRefChem:493302962-969-43-(4-methylphenyl)isoxazole-5-carboxylic acid3-p-Tolylisoxazole-5-carboxylic acidMFCD073576023-(p-tolyl)isoxazole-5-carboxylic acidSCHEMBL8880032QHISGBCCUGZEEN-UHFFFAOYSA-NAKOS008119675AS-94831

Show more names

3-(4-Methylphenyl)-5-isoxazolecarboxylic acid

SY169980CS-0247441EN300-36616G223843-(4 -methylphenyl) isoxazole-5-carboxylic acid3-(4-methylphenyl)-1,2-oxazole-5-carboxylicacid5-Isoxazolecarboxylic acid, 3-(4-methylphenyl)-F662259

Database identifiers

CAS: 134378-95-3
PubChem CID: 19976908
EC Number: 962-969-4

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 236

Physicochemical properties

storage temp.: Store at room temperature
form: solid
Appearance: Off-white to yellow Solid
InChI: 1S/C11H9NO3/c1-7-2-4-8(5-3-7)9-6-10(11(13)14)15-12-9/h2-6H,1H3,(H,13,14)
InChIKey: QHISGBCCUGZEEN-UHFFFAOYSA-N
SMILES: O=C(O)C1=CC(C(C=C2)=CC=C2C)=NO1
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.