tert-Butyl 4-(bromomethyl)benzoate

C₁₂H₁₅BrO₂CAS 108052-76-2271.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₂H₁₅BrO₂
Molar mass: 271.15 g/mol
Exact mass: 270.0255 Da
logP: 3.54Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

108052-76-2

SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)CBr

InChIKey

GSIBTIUXYYFCPU-UHFFFAOYSA-N

InChI

InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

4-(Bromomethyl)-benzoic acid, 1,1-dimethylethyl ester

Work with tert-Butyl 4-(bromomethyl)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-(chloromethyl)benzoate121579-86-067 % similar Methyl 4-(bromomethyl)benzoate2417-72-363 % similar tert-Butyl 4-bromomethylbiphenyl-2-carboxylate114772-40-662 % similar 1,1-Dimethylethyl 4-methylbenzoate13756-42-860 % similar Ethyl 4-bromomethylbenzoate26496-94-659 % 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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook