3-Bromo-4-(trifluoromethoxy)aniline

C₇H₅BrF₃NOCAS 191602-54-7256.02 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ether Primary amine

Properties

Molecular formula: C₇H₅BrF₃NO
Molar mass: 256.02 g/mol
Exact mass: 254.9507 Da
logP: 2.93Crippen estimate
Polar surface area: 35.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed85.1% of notifiers
H302 Harmful if swallowed12.8% of notifiers
H312 Harmful in contact with skin12.8% of notifiers
H315 Causes skin irritation17% of notifiers
H317 May cause an allergic skin reaction83% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled12.8% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

191602-54-7

SMILES

C1=CC(=C(C=C1N)Br)OC(F)(F)F

InChIKey

RAQMUBDHNKQNTD-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrF3NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2

Weigh it out

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

Work with 3-Bromo-4-(trifluoromethoxy)aniline

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

3-Fluoro-4-(trifluoromethoxy)aniline1017779-69-964 % similar 3-Chloro-4-(trifluoromethoxy)aniline64628-73-560 % similar 2-(Trifluoromethoxy)bromobenzene64115-88-456 % similar 3-Bromo-4-methoxyaniline19056-41-856 % similar 2-Bromo-4-nitro(trifluoromethoxy)benzene200958-40-351 % similar 3-Nitro-4-(trifluoromethoxy)aniline2822-50-651 % similar 5-Amino-2,2-difluoro-1,3-benzodioxole1544-85-049 % similar 2,2,3,3-Tetrafluoro-1,4-benzodioxin-6-amine89586-07-249 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-2-methoxy-3-(trifluoromethyl)pyridine1214377-42-0 3-Bromo-2-methoxy-5-(trifluoromethyl)pyridine124432-63-9 4-Bromo-2-(trifluoromethoxy)aniline175278-09-8 2-Bromo-4-(trifluoromethoxy)aniline175278-17-8 5-Bromo-2-(trifluoromethoxy)aniline886762-08-9 2-Bromo-5-(trifluoromethoxy)aniline887267-47-2

Elsewhere

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