Methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]-propionate

C₁₁H₁₀BrF₃O₃CAS 175203-81-3327.10 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ether

Properties

Molecular formula: C₁₁H₁₀BrF₃O₃
Molar mass: 327.10 g/mol
Exact mass: 325.9765 Da
logP: 3.06Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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

175203-81-3

SMILES

COC(=O)C(CC1=CC=C(C=C1)OC(F)(F)F)Br

InChIKey

DGQGOJSRNVNZMF-UHFFFAOYSA-N

InChI

InChI=1S/C11H10BrF3O3/c1-17-10(16)9(12)6-7-2-4-8(5-3-7)18-11(13,14)15/h2-5,9H,6H2,1H3

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Names and synonyms

1 names

Methyl 2-bromo-3-(4-(trifluoromethoxy)phenyl)propanoate

Work with Methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]-propionate

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 4-(trifluoromethoxy)benzoate780-31-449 % similar Methyl (S)-2-amino-3-(4-tert-butoxyphenyl)propanoate hydrochloride51482-39-447 % similar 2-[4-(Trifluoromethoxy)phenyl]acetic acid4315-07-546 % similar 4-Trifluoromethoxybenzyl bromide50824-05-044 % similar Dimethyl2,2'-dibromoadipate868-72-444 % similar 2-(4-(Trifluoromethoxy)phenoxy)acetic acid72220-50-943 % similar Methyl 2,3-dibromopropionate1729-67-542 % similar Methyl 2-bromobutanoate3196-15-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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