tert-Butyl 4-(chloromethyl)benzoate

C₁₂H₁₅ClO₂CAS 121579-86-0226.70 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₂H₁₅ClO₂
Molar mass: 226.70 g/mol
Exact mass: 226.0761 Da
logP: 3.38Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, P501

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

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

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 tert-Butyl 4-aminobenzoate18144-47-358 % similar 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-358 % similar 4-(tert-Butoxycarbonyl)phenylboronic acid850568-54-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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