2-Methyl-5-nitrobenzotrifluoride

C₈H₆F₃NO₂CAS 89976-12-5205.14 g/mol

Open in Covalent MOL file

Alkyl halide Nitro

Properties

Molecular formula: C₈H₆F₃NO₂
Molar mass: 205.14 g/mol
Exact mass: 205.0351 Da
logP: 2.92Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled66.7% of notifiers
H301 Toxic if swallowed66.7% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H311 Toxic in contact with skin66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

89976-12-5

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F

InChIKey

SVQCVQCIZWSPPX-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h2-4H,1H3

Weigh it out

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

Work with 2-Methyl-5-nitrobenzotrifluoride

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

2-Fluoro-5-nitrobenzotrifluoride400-74-865 % similar 4-Nitro-alpha,alpha,alpha-trifluoro-o-toluidine121-01-763 % similar 2-Bromo-5-nitrobenzotrifluoride367-67-963 % similar 2-Chloro-5-nitrobenzotrifluoride777-37-763 % similar 4-Nitro-2-(trifluoromethyl)anisole654-76-263 % similar 4-Nitro-o-xylene99-51-462 % similar 2-Fluoro-4-nitrobenzotrifluoride69411-67-261 % similar 2-Fluoro-1-methyl-4-nitrobenzene1427-07-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-4-(trifluoromethyl)benzoic acid125483-00-3 2-(Trifluoromethoxy)benzamide127979-74-2 4-(Trifluoromethoxy)benzaldoxime150162-39-3 Methyl 4-(trifluoromethyl)nicotinate175204-82-7 2-Methyl-4-nitrobenzotrifluoride1960-52-7 Methyl 6-(trifluoromethyl)nicotinate221313-10-6 2-Methyl-6-(trifluoromethyl)nicotinic acid261635-93-2 2-Amino-3-(trifluoromethyl)benzoic acid313-12-2

Elsewhere

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