1-Nitro-3-(trifluoromethoxy)benzene

C₇H₄F₃NO₃CAS 2995-45-1207.11 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitro

Properties

Molecular formula: C₇H₄F₃NO₃
Molar mass: 207.11 g/mol
Exact mass: 207.0143 Da
logP: 2.49Crippen estimate
Polar surface area: 52.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% 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, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2995-45-1

SMILES

C1=CC(=CC(=C1)OC(F)(F)F)[N+](=O)[O-]

InChIKey

QBWJNDOQIAARBT-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F3NO3/c8-7(9,10)14-6-3-1-2-5(4-6)11(12)13/h1-4H

Weigh it out

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

Names and synonyms

1 names

3-(Trifluoromethoxy)nitrobenzene

Work with 1-Nitro-3-(trifluoromethoxy)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-Nitroanisole555-03-359 % similar 3-(Difluoromethoxy)nitrobenzene22236-07-359 % similar 2,4-Dinitro(trifluoromethoxy)benzene655-07-257 % similar 1,3-Dinitrobenzene99-65-056 % similar 5-Nitrobenzotrifluoride98-46-455 % similar 2-Bromo-4-nitro(trifluoromethoxy)benzene200958-40-355 % similar 2-Nitro-4-(trifluoromethoxy)aniline2267-23-455 % similar 1-Fluoro-3-nitrobenzene402-67-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Trifluoromethoxy)nitrobenzene1644-88-8 2-Hydroxy-6-(trifluoromethyl)nicotinicacid191595-63-8 3-Nitro-4-(trifluoromethyl)phenol25889-36-5 3-Hydroxy-5-nitrobenzotrifluoride349-57-5 2-Nitro-4-(trifluoromethyl)phenol400-99-7 4-(Trifluoromethoxy)nitrobenzene713-65-5 Tfm (piscicide)88-30-2

Elsewhere

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