Ethyl 3-bromobenzoate
Properties
- Molecular formula
- C9H9BrO2
- Molar mass
- 229.07 g/mol
- Exact mass
- 227.9786 Da
- Boiling point
- 261 °C
- logP
- 2.63Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed25% of notifiers
- H312 Harmful in contact with skin25% of notifiers
- H315 Causes skin irritation50% of notifiers
- H319 Causes serious eye irritation50% of notifiers
- H332 Harmful if inhaled25% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
24398-88-7SMILES
CCOC(=O)c1cccc(Br)c1InChIKey
QAUASTLEZAPQTB-UHFFFAOYSA-NInChI
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Benzoic acid, 3-bromo-, ethyl ester
- Benzoic acid, m-bromo-, ethyl ester
- Ethyl m-bromobenzoate
- 3-(Ethoxycarbonyl)phenyl bromide
- 3-Bromobenzoic acid ethyl ester
Work with Ethyl 3-bromobenzoate
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
1,3-Diethyl 1,3-benzenedicarboxylate636-53-377 % similar
Ethyl 4-bromobenzoate5798-75-468 % similar
Ethyl m-chlorobenzoate1128-76-367 % similar
Ethyl 3-methylbenzoate120-33-267 % similar
Ethyl 3-fluorobenzoate451-02-567 % similar
Ethyl 3-aminobenzoate582-33-265 % similar
Ethyl 3-iodobenzoate58313-23-865 % similar
Ethyl 3-hydroxybenzoate7781-98-865 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
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