5-(p-Tolyl)isoxazole-4-carboxylic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
887408-19-7- 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 propertiesFilling in
- XLogP
- 1.9
- 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
- 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
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
108 records
Compound notes
Loading…