Methyl 3-bromo-4-(trifluoromethyl)benzoate

C₉H₆BrF₃O₂CAS 455941-82-9283.04 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ester

Properties

Molecular formula: C₉H₆BrF₃O₂
Molar mass: 283.04 g/mol
Exact mass: 281.9503 Da
logP: 3.25Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

455941-82-9

SMILES

COC(=O)C1=CC(=C(C=C1)C(F)(F)F)Br

InChIKey

KRBIMWDSILHGKR-UHFFFAOYSA-N

InChI

InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3

Weigh it out

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

Work with Methyl 3-bromo-4-(trifluoromethyl)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

Methyl 3-bromo-4-fluorobenzoate82702-31-664 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-263 % similar Methyl 3-bromo-4-methylbenzoate104901-43-162 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-362 % similar Methyl 4-amino-3-bromobenzoate106896-49-560 % similar Methyl 3-bromo-4-hydroxybenzoate29415-97-260 % similar Methyl 3-bromo-4-methoxybenzoate35450-37-460 % similar Methyl 4-(trifluoromethyl)benzoate2967-66-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Trifluoromethoxy)phenacyl bromide103962-10-3 Methyl 3-bromo-5-(trifluoromethyl)benzoate187331-46-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook