5-(p-Tolyl)isoxazole-4-carboxylic acid

HCID 22831706CAS 887408-19-7
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1ccc(-c2oncc2C(=O)O)cc1
InChIKey
NLFMOVWMUZZROZ-UHFFFAOYSA-N
Molecular formula
C11H9NO3
Average molar mass
203.19 g/mol

Names & identifiers

Preferred name
5-(p-Tolyl)isoxazole-4-carboxylic acid
IUPAC
5-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid
English name
5-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid
Molecular formula
C11H9NO3
Molecular weight
203.19

Names & synonyms

887408-19-75-(p-tolyl)isoxazole-4-carboxylic acid5-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid5-p-tolylisoxazole-4-carboxylic acid5-(4-methylphenyl)isoxazole-4-carboxylic acidMFCD07357471starbld0014594SCHEMBL3173623NLFMOVWMUZZROZ-UHFFFAOYSA-NBBL011261AKOS005668452DA-01506
Show more names
4-Isoxazolecarboxylic acid, 5-(4-methylphenyl)-JR-14137, 5-p-Tolylisoxazole-4-carboxylic acid, 97%
VS-02904CS-0281263EN300-1847565

Database identifiers

CAS
887408-19-7
PubChem CID
22831706
EC Number
193-592-6

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
63.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
15

Physicochemical properties

form
solid
InChI
1S/C11H9NO3/c1-7-2-4-8(5-3-7)10-9(11(13)14)6-12-15-10/h2-6H,1H3,(H,13,14)
InChIKey
NLFMOVWMUZZROZ-UHFFFAOYSA-N
SMILES
O=C(O)C1=C(C2=CC=C(C)C=C2)ON=C1
UNSPSC Code
12352106 · 12352106
NACRES
21 · NA.21

Safety & regulation

Safety data

wgk
WGK 3
Storage Class
11 - Combustible Solids

Chemistry & industry

Upstream & downstream products

Suppliers1 total

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Related reactions

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Linked notes

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