2-Bromo-5-(trifluoromethyl)benzaldehyde

C₈H₄BrF₃OCAS 102684-91-3253.02 g/mol

Open in Covalent MOL file

Aldehyde Alkyl halide Aryl halide

Properties

Molecular formula: C₈H₄BrF₃O
Molar mass: 253.02 g/mol
Exact mass: 251.9398 Da
logP: 3.28Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H318 Causes serious eye damage11.1% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

102684-91-3

SMILES

C1=CC(=C(C=C1C(F)(F)F)C=O)Br

InChIKey

CSOBJYGHQOLWOD-UHFFFAOYSA-N

InChI

InChI=1S/C8H4BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-4H

Weigh it out

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

Work with 2-Bromo-5-(trifluoromethyl)benzaldehyde

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

2-Bromo-5-(1,1-dimethylethyl)benzaldehyde875664-28-165 % similar 2,5-Bis(trifluoromethyl)benzaldehyde395-64-264 % similar 2-Fluoro-5-(trifluoromethyl)benzaldehyde146137-78-262 % similar 2-Chloro-5-(trifluoromethyl)benzaldehyde82386-89-860 % similar 2-Methoxy-5-(trifluoromethyl)benzaldehyde146539-83-559 % similar 2,4-Bis(trifluoromethyl)benzaldehyde59664-42-559 % similar 2-Hydroxy-4-(trifluoromethyl)benzaldehyde58914-34-457 % similar 2-Fluoro-4-(trifluoromethyl)benzaldehyde89763-93-957 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4'-Bromo-2,2,2-trifluoroacetophenone16184-89-7 3-Bromo-5-(trifluoromethyl)benzaldehyde477535-41-4 3'-Bromo-2,2,2-trifluoroacetophenone655-26-5 2-Bromo-4-(trifluoromethyl)benzaldehyde85118-24-7 4-Bromo-2-(trifluoromethyl)benzaldehyde861928-27-0

Elsewhere

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