1-Methyl-2-(trifluoromethyl)benzene

C₈H₇F₃CAS 13630-19-8160.14 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₈H₇F₃
Molar mass: 160.14 g/mol
Exact mass: 160.0500 Da
Density: 1.174 g/mL (at 19 °C)
Melting point: 125–126 °C
Boiling point: 125–126 °C
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 vapor15.2% of notifiers
H302 Harmful if swallowed82.6% of notifiers
H315 Causes skin irritation15.2% of notifiers
H319 Causes serious eye irritation15.2% of notifiers
H335 May cause respiratory irritation15.2% of notifiers

Aggregated from 46 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, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

13630-19-8

SMILES

Cc1ccccc1C(F)(F)F

InChIKey

DVFVNJHIVAPTMS-UHFFFAOYSA-N

InChI

InChI=1S/C8H7F3/c1-6-4-2-3-5-7(6)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

5 names

Benzene, 1-methyl-2-(trifluoromethyl)-
o-Xylene, α,α,α-trifluoro-
2-(Trifluoromethyl)toluene
o-(Trifluoromethyl)toluene
2-Methyl-1-(trifluoromethyl)benzene

Work with 1-Methyl-2-(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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2-Bis(trifluoromethyl)benzene433-95-462 % similar 1-Iodo-2-(trifluoromethyl)benzene444-29-154 % similar 4-Fluoro-2-methyl-1-(trifluoromethyl)benzene80245-26-752 % similar 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-150 % similar 1-Bromo-2-(trifluoromethyl)benzene392-83-650 % similar 2-Fluorobenzotrifluoride392-85-850 % similar 4-Methyl-3-(trifluoromethyl)aniline65934-74-950 % similar 4-Methyl-3-(trifluoromethyl)bromobenzene86845-27-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Methyl-3-(trifluoromethyl)benzene401-79-6 1-Methyl-4-(trifluoromethyl)benzene6140-17-6

Elsewhere

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