Ethyl 4-(bromomethyl)benzoate

C₁₀H₁₁BrO₂CAS 26496-94-6243.10 g/mol

Open in Covalent MOL file

Alkyl halide Ester

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed76.5% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction70.6% of notifiers
H400 Very toxic to aquatic life94.1% of notifiers
H410 Very toxic to aquatic life with long lasting effects94.1% of notifiers

Aggregated from 17 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P391, P405, P501

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

Weigh it out

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

Names and synonyms

7 names

Ethyl 4-bromomethylbenzoate
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-(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

Diethyl terephthalate636-09-972 % similar Ethyl 4-chloromethylbenzoate1201-90-766 % similar Diethyl 4,4'-biphenyldicarboxylate47230-38-666 % 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 Ethyl 4-(3-oxopropyl)benzoate151864-81-261 % 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 4-(4-Bromophenyl)butanoic acid35656-89-4 Methyl 3-(2-bromophenyl)propanoate66191-86-4

Elsewhere

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