2-Bromoethyl benzoate

C₉H₉BrO₂CAS 939-54-8229.07 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₉H₉BrO₂
Molar mass: 229.07 g/mol
Exact mass: 227.9786 Da
logP: 2.24Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

939-54-8

SMILES

C1=CC=C(C=C1)C(=O)OCCBr

InChIKey

KNBBDZULQFKSIE-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.07 (dd, J = 7.7, 1.6 Hz, 2H), 7.57 (m, J = 7.7, 1.6 Hz, 1H), 7.46 (m, J = 7.7 Hz, 2H), 5.18 (t, J = 7.0 Hz, 2H), 3.92 (t, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 132.8, 130.1, 129.5, 128.3, 71.7, 32.5.

[M + H]+

[M + H]+ Calcd for C9H10BrO2 228.9859

[M + Na]+

[M + Na]+ Calcd for C9H9BrNaO2 250.9678

[M − H]−

[M − H]− Calcd for C9H8BrO2 226.9713

Elemental analysis

Anal. Calcd for C9H9BrO2: C, 47.19; H, 3.96.

Weigh it out

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

Work with 2-Bromoethyl 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

Di-O-benzoyldiethylene glycol120-55-867 % similar Phenylethyl benzoate94-47-365 % similar Propyl benzoate2315-68-663 % similar 2-Chloroethyl benzoate939-55-963 % similar Butyl benzoate136-60-759 % similar Pentyl benzoate2049-96-957 % similar 2-Dimethylaminoethyl benzoate2208-05-157 % similar Isoamyl benzoate94-46-257 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

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