1-Methoxy-3-(trifluoromethyl)benzene

C₈H₇F₃OCAS 454-90-0176.14 g/mol

Open in Covalent MOL file

Alkyl halide Ether

Properties

Molecular formula: C₈H₇F₃O
Molar mass: 176.14 g/mol
Exact mass: 176.0449 Da
Density: 1.2342 g/mL (at 25 °C)
Melting point: −65 °C
Boiling point: 159.5 °C (at 754 Torr)
logP: 2.71Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

454-90-0

SMILES

COc1cccc(C(F)(F)F)c1

InChIKey

XHONYVFDZSPELQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-methoxy-3-(trifluoromethyl)-
Anisole, m-(trifluoromethyl)-
m-(Trifluoromethyl)anisole
3-(Trifluoromethyl)anisole
NSC 86566
3-Methoxybenzotrifluoride

Work with 1-Methoxy-3-(trifluoromethyl)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

3,5-Bis(trifluoromethyl)anisole349-60-064 % similar 3-Trifluoromethyl-4'-methoxydiphenylamine1494-26-461 % similar 1,3-Dimethoxybenzene151-10-058 % similar 3,5-Bis(trifluoromethyl)benzene402-31-358 % similar 3-(Trifluoromethoxy)anisole142738-94-156 % similar 3-Chloroanisole2845-89-853 % similar 1-Fluoro-3-methoxybenzene456-49-553 % similar 5-(Trifluoromethyl)-m-anisidine349-55-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(-)-2,2,2-Trifluoro-1-phenylethanol10531-50-7 (S)-Alpha-(Trifluoromethyl)benzyl alcohol340-04-5 (S)-Alpha-(Trifluoromethyl)benzyl alcohol340-05-6 (+)-2,2,2-Trifluoro-1-phenylethanol340-06-7 2-(Trifluoromethyl)benzylic alcohol346-06-5 3-(Trifluoromethyl)benzylic alcohol349-75-7 4-(Trifluoromethyl)benzenemethanol349-95-1 1-Methoxy-4-(trifluoromethyl)benzene402-52-8

Elsewhere

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