3,4-Difluoro-5-nitrobenzotrifluoride

C₇H₂F₅NO₂CAS 101646-01-9227.09 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitro

Properties

Molecular formula: C₇H₂F₅NO₂
Molar mass: 227.09 g/mol
Exact mass: 227.0006 Da
logP: 2.89Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H302+H312 Harmful if swallowed or in contact with skin50% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

101646-01-9

SMILES

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

InChIKey

OADFVSQNTMBILE-UHFFFAOYSA-N

InChI

InChI=1S/C7H2F5NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H

Weigh it out

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

Work with 3,4-Difluoro-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

3-Chloro-4-fluoro-5-nitrobenzotrifluoride101646-02-070 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-265 % similar 3-Fluoro-4-nitrobenzotrifluoride402-12-065 % similar 1,2,3,4-Tetrafluoro-5-nitrobenzene5580-79-060 % similar 4-Chloro-3,5-dinitrobenzotrifluoride393-75-959 % similar 2,6-Dinitro-4-(trifluoromethyl)phenol393-77-159 % similar 4-Amino-3,5-dinitrobenzotrifluoride445-66-959 % similar 3,4,5-Trifluorobenzotrifluoride80172-04-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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