1,3-Dichloro-4-(trifluoromethoxy)benzene

C₇H₃Cl₂F₃OCAS 451-85-4231.00 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ether

Properties

Molecular formula: C₇H₃Cl₂F₃O
Molar mass: 231.00 g/mol
Exact mass: 229.9513 Da
logP: 3.89Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

451-85-4

SMILES

C1=CC(=C(C=C1Cl)Cl)OC(F)(F)F

InChIKey

JYGSLPHFBUKVNC-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2F3O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H

Weigh it out

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Names and synonyms

1 names

2,4-Dichloro-1-(trifluoromethoxy)benzene

Work with 1,3-Dichloro-4-(trifluoromethoxy)benzene

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-Chloro-4-(trifluoromethoxy)aniline64628-73-564 % similar 2-(Trifluoromethoxy)chlorobenzene450-96-463 % similar 4-Chloro-2-(trifluoromethoxy)aniline175205-77-359 % similar 3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-858 % similar 4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene261763-18-258 % similar 3-Chloro-4-(trifluoromethoxy)benzoic acid158580-93-954 % similar 2,4-Dichloroanisole553-82-253 % similar 1-Chloro-3-(trifluoromethoxy)benzene772-49-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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