5-(4-Bromophenyl)-3-methylisoxazole-4-carboxylic Acid - CAS 91182-60-4
Catalog: |
BB070988 |
Product Name: |
5-(4-Bromophenyl)-3-methylisoxazole-4-carboxylic Acid |
CAS: |
91182-60-4 |
Synonyms: |
5-(4-Bromophenyl)-3-methylisoxazole-4-carboxylic acid; 5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid; 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid; 4-Isoxazolecarboxylic acid, 5-(4-bromophenyl)-3-methyl-; 5-(4-bromophenyl)-3-methyl-4-Isoxazolecarboxylic acid; 5-(4-Bromophenyl)-3-methylisoxazole-4-carboxylicacid |
IUPAC Name: | 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid |
Molecular Weight: | 282.09 |
Molecular Formula: | C11H8BrNO3 |
Canonical SMILES: | CC1=NOC(=C1C(=O)O)C2=CC=C(C=C2)Br |
InChI: | InChI=1S/C11H8BrNO3/c1-6-9(11(14)15)10(16-13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15) |
InChI Key: | GFLKZFOUAHOGJF-UHFFFAOYSA-N |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | 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 |
Signal Word: | Warning |
Complexity: | 266 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 280.96876 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 280.96876 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 63.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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