chempirical

5-Methyl-3-phenylisoxazole-4-carbonyl chloride

C11H8ClNO2CAS 16883-16-2221.64 g/mol

Open in Covalent MOL file
ONOCl
Acyl halide

Properties

Molecular formula
C11H8ClNO2
Molar mass
221.64 g/mol
Exact mass
221.0244 Da
Boiling point
115–117 °C (at 3 Torr)
logP
3.03Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
16883-16-2
SMILES
Cc1onc(-c2ccccc2)c1C(=O)Cl
InChIKey
HXEVQMXCHCDPSO-UHFFFAOYSA-N
InChI
InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3

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Names and synonyms

5 names
  • 4-Isoxazolecarbonyl chloride, 5-methyl-3-phenyl-
  • 5-Methyl-3-phenyl-4-isoxazolecarbonyl chloride
  • 5-Methyl-3-phenyl-4-isoxazolylcarbonyl chloride
  • 3-Phenyl-5-methyl-4-isoxazolecarbonyl chloride
  • 3-Phenyl-5-methylisoxazol-4-carboxyl chloride

Work with 5-Methyl-3-phenylisoxazole-4-carbonyl chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride4462-55-970 % similar 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride25629-50-967 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-465 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride69399-79-761 % similar 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one104777-39-160 % similar 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3919-76-447 % similar 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-345 % similar Valdecoxib181695-72-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-6-methoxyquinoline-3-carboxaldehyde73568-29-3

Elsewhere

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