1-Methyl-3-(trifluoromethyl)benzene

C₈H₇F₃CAS 401-79-6160.14 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₈H₇F₃
Molar mass: 160.14 g/mol
Exact mass: 160.0500 Da
Boiling point: 127 °C (at 734 Torr)
logP: 3.01Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation95.6% of notifiers

Aggregated from 45 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

401-79-6

SMILES

Cc1cccc(C(F)(F)F)c1

InChIKey

VJYXZJGDFJJDGF-UHFFFAOYSA-N

InChI

InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names

Benzene, 1-methyl-3-(trifluoromethyl)-
m-Xylene, α,α,α-trifluoro-
m-(Trifluoromethyl)toluene
α,α,α-Trifluoro-m-xylene
3-(Trifluoromethyl)toluene
1-Methyl-3-trifluoromethylbenzene
3-Methylbenzotrifluoride

Work with 1-Methyl-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)benzene402-31-365 % similar 3,5-Bis(trifluoromethyl)toluene75462-61-260 % similar Alpha,alpha,alpha,3-Tetrafluorotoluene401-80-956 % similar Trifluorotoluene98-08-854 % similar 3-Chlorobenzotrifluoride98-15-754 % similar M-Xylene108-38-352 % similar 1-(Trichloromethyl)-3-(trifluoromethyl)benzene16766-90-852 % similar 1-Bromo-3-(trifluoromethyl)benzene401-78-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Methyl-2-(trifluoromethyl)benzene13630-19-8 1-Methyl-4-(trifluoromethyl)benzene6140-17-6

Elsewhere

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