3,5-Bis(trifluoromethyl)toluene

C₉H₆F₆CAS 75462-61-2228.14 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₉H₆F₆
Molar mass: 228.14 g/mol
Exact mass: 228.0374 Da
logP: 4.03Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

75462-61-2

SMILES

CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

InChIKey

WGUXTQDCAZNJIF-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3

Weigh it out

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

Names and synonyms

1 names

3,5-Ditrifluoromethylbenzyl

Work with 3,5-Bis(trifluoromethyl)toluene

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-Bromo-5-(trifluoromethyl)toluene86845-28-568 % similar 3-Methyl-5-trifluoromethylaniline96100-12-868 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-767 % similar 1-Methyl-3-(trifluoromethyl)benzene401-79-660 % similar 1-Methyl-4-(trifluoromethyl)benzene6140-17-657 % similar 3,5-Di-tert-butyltoluene15181-11-052 % similar 3,5-Bis(trifluoromethyl)benzenethiol130783-02-750 % similar Tris(3,5-bis(trifluoromethyl)phenyl)phosphine175136-62-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook