2,4,5-Trichloronitrobenzene

C₆H₂Cl₃NO₂CAS 89-69-0226.44 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₂Cl₃NO₂
Molar mass: 226.44 g/mol
Exact mass: 224.9151 Da
Density: 1.79 g/mL (at 22.8 °C)
Melting point: 57.5 °C
Boiling point: 288 °C
Flash point: 110 °C
Water solubility: < 1 g/L (16.1 °C)
logP: 3.56Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed49.4% of notifiers
H312+H332 Harmful in contact with skin or if inhaled49.4% of notifiers
H312 Harmful in contact with skin50.6% of notifiers
H332 Harmful if inhaled50.6% of notifiers
H400 Very toxic to aquatic life50.6% of notifiers
H410 Very toxic to aquatic life with long lasting effects50.6% of notifiers

Aggregated from 77 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, P405, P501

Identifiers

CAS number

89-69-0

SMILES

O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl

InChIKey

IBRBMZRLVYKVRF-UHFFFAOYSA-N

InChI

InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H

Weigh it out

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

Names and synonyms

8 names

Benzene, 1,2,4-trichloro-5-nitro-
1,2,4-Trichloro-5-nitrobenzene
2,4,5-Trichloro-1-nitrobenzene
3,4,6-Trichloronitrobenzene
1,4,5-Trichloro-2-nitrobenzene
NSC 50660
NSC 56980
NSC 60975

Work with 2,4,5-Trichloronitrobenzene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Dichloro-4,6-dinitrobenzene3698-83-787 % similar 2,4-Dichloro-5-nitrophenol39489-77-569 % similar 2,5-Dichloro-4-nitrobenzenamine6627-34-569 % similar 1,2-Dichloro-4-fluoro-5-nitrobenzene2339-78-866 % similar 4,5-Dichloro-2-nitrophenol39224-65-266 % similar 4,5-Dichloro-2-nitrobenzenamine6641-64-166 % similar 4,5-Dichloro-2-nitrotoluene7494-45-366 % similar 5-Chloro-2,4-dinitrotoluene51676-74-563 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3,4-Trichloronitrobenzene17700-09-3 2,4,6-Trichloronitrobenzene18708-70-8 1,2,3-Trichloro-5-nitrobenzene20098-48-0 2,3,5-Trichloropyridine-4-carboxylic acid406676-18-4

Elsewhere

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