chempirical

Benzyl bromoacetate

C9H9BrO2CAS 5437-45-6229.07 g/mol

Open in Covalent MOL file
OBrO
Alkyl halideEster

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Melting point
199–201 °C
Boiling point
143 °C (at 10 Torr)
logP
2.12Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 53 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
5437-45-6
SMILES
O=C(CBr)OCc1ccccc1
InChIKey
JHVLLYQQQYIWKX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2

Weigh it out

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

Names and synonyms

10 names
  • Acetic acid, 2-bromo-, phenylmethyl ester
  • Acetic acid, bromo-, benzyl ester
  • Acetic acid, bromo-, phenylmethyl ester
  • Merbac 35
  • Benzyl 2-bromoacetate
  • Bromoacetic acid benzyl ester
  • Phenylmethyl bromoacetate
  • NSC 16114
  • NSC 23980
  • 2-Bromoacetic acid benzyl ester

Work with Benzyl bromoacetate

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

Dibenzyl succinate103-43-569 % similar Dibenzyl malonate15014-25-269 % similar Benzyl phenylacetate102-16-967 % similar Benzyl propionate122-63-463 % similar Phenylmethyl 2-chloroacetate140-18-163 % similar Benzyl 2-hydroxyacetate30379-58-963 % similar Benzyl butyrate103-37-759 % similar Glycine benzyl ester monohydrochloride2462-31-959 % 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

PubChem CAS Common Chemistry NIST WebBook