chempirical

tert-Butyl 4-(chloromethyl)benzoate

C12H15ClO2CAS 121579-86-0226.70 g/mol

Open in Covalent MOL file
OOCl
Alkyl halideEster

Properties

Molecular formula
C12H15ClO2
Molar mass
226.70 g/mol
Exact mass
226.0761 Da
logP
3.38Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
121579-86-0
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)CCl
InChIKey
UDAULNDFFKITRZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3

Weigh it out

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Work with tert-Butyl 4-(chloromethyl)benzoate

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

tert-Butyl 4-(bromomethyl)benzoate108052-76-267 % similar Methyl 4-(chloromethyl)benzoate34040-64-763 % similar 1,1-Dimethylethyl 4-methylbenzoate13756-42-860 % similar Ethyl 4-chloromethylbenzoate1201-90-759 % similar tert-Butyl 4-iodobenzoate120363-13-558 % similar 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-358 % similar 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate850568-72-851 % similar 4-(Chloromethyl)benzoyl chloride876-08-447 % similar

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

Elsewhere

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