2-Nitro-4-(trifluoromethyl)benzaldehyde

C₈H₄F₃NO₃CAS 109466-87-7219.12 g/mol

Open in Covalent MOL file

Aldehyde Alkyl halide Nitro

Properties

Molecular formula: C₈H₄F₃NO₃
Molar mass: 219.12 g/mol
Exact mass: 219.0143 Da
logP: 2.43Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H317 May cause an allergic skin reaction97.6% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

109466-87-7

SMILES

C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C=O

InChIKey

CTSYMGKKRHIYIH-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NO3/c9-8(10,11)6-2-1-5(4-13)7(3-6)12(14)15/h1-4H

Weigh it out

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

Work with 2-Nitro-4-(trifluoromethyl)benzaldehyde

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-Nitro-4-(trifluoromethyl)phenol400-99-764 % similar 4-Fluoro-2-nitrobenzaldehyde2923-96-863 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-763 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-262 % similar 2,4-Dinitrobenzaldehyde528-75-661 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-560 % similar 4-Bromo-3-nitrobenzotrifluoride349-03-160 % similar 2-Nitro-4-(trifluoromethyl)aniline400-98-660 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,2,2-Trifluoro-1-(3-nitrophenyl)ethanone657-15-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook