chempirical

Methyl 2-(chloromethyl)oxazole-4-carboxylate

C6H6ClNO3CAS 208465-72-9175.57 g/mol

Open in Covalent MOL file
OOOClN
Alkyl halideEster

Properties

Molecular formula
C6H6ClNO3
Molar mass
175.57 g/mol
Exact mass
175.0036 Da
logP
1.20Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
208465-72-9
SMILES
COC(=O)c1coc(CCl)n1
InChIKey
CMUKPCIZFMTLKD-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3

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Names and synonyms

2 names
  • 4-Oxazolecarboxylic acid, 2-(chloromethyl)-, methyl ester
  • Methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate

Work with Methyl 2-(chloromethyl)oxazole-4-carboxylate

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

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

Elsewhere

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