chempirical

Ethyl 4-bromomethylbenzoate

C10H11BrO2CAS 26496-94-6243.10 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C10H11BrO2
Molar mass
243.10 g/mol
Exact mass
241.9942 Da
Melting point
35–36 °C
Boiling point
165 °C (at 15 Torr)
logP
2.76Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
26496-94-6
SMILES
CCOC(=O)c1ccc(CBr)cc1
InChIKey
TWQLMAJROCNXEA-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3

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Names and synonyms

6 names
  • Benzoic acid, 4-(bromomethyl)-, ethyl ester
  • p-Toluic acid, α-bromo-, ethyl ester
  • 4-Carbethoxybenzyl bromide
  • p-Ethoxycarbonylbenzyl bromide
  • α-Bromo-p-toluic acid ethyl ester
  • 4-(Bromomethyl)benzoic acid ethyl ester

Work with Ethyl 4-bromomethylbenzoate

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

Diethyl terephthalate636-09-972 % similar Ethyl 4-chloromethylbenzoate1201-90-766 % similar Methyl 4-(bromomethyl)benzoate2417-72-365 % similar Ethyl 4-bromobenzoate5798-75-465 % similar Ethyl 4-methylbenzoate94-08-662 % similar Ethyl benzoate93-89-061 % similar Ethylparaben120-47-860 % similar Ethyl 4-ethoxybenzoate23676-09-760 % similar

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

Same formula

2-(4-Bromomethyl)phenylpropionic acid111128-12-2 Methyl 4-(2-bromoethyl)benzoate136333-97-6 Ethyl 2-(4-bromophenyl)acetate14062-25-0 Ethyl 4-bromo-3-methylbenzoate160313-69-9 Ethyl α-bromobenzeneacetate2882-19-1 2-(4-Bromophenyl)-2-methylpropanoic acid32454-35-6

Elsewhere

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