1,2,3-Trichloro-5-nitrobenzene

C₆H₂Cl₃NO₂CAS 20098-48-0226.44 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: 1.807 g/mL
Melting point: 72.5 °C
Water solubility: < 1 g/L (15 °C)
logP: 3.56Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed54.2% of notifiers
H312 Harmful in contact with skin53% of notifiers
H315 Causes skin irritation53% of notifiers
H319 Causes serious eye irritation53% of notifiers
H332 Harmful if inhaled53% of notifiers
H335 May cause respiratory irritation53% of notifiers

Aggregated from 83 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

20098-48-0

SMILES

O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1

InChIKey

HHLCSFGOTLUREE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzene, 1,2,3-trichloro-5-nitro-
3,4,5-Trichloronitrobenzene
NSC 523881
3,4,5-Trichloro-1-nitrobenzene

Work with 1,2,3-Trichloro-5-nitrobenzene

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

1,3-Dichloro-2-fluoro-5-nitrobenzene3107-19-566 % similar 2,6-Dichloro-4-nitrophenol618-80-466 % similar 1,3-Dichloro-2-methyl-5-nitrobenzene7149-69-166 % similar 2,6-Dichloro-4-nitroaniline99-30-966 % similar 1,2,4,5-Tetrachloro-3-nitrobenzene117-18-064 % similar Picryl chloride88-88-064 % similar 1,2-Dichloro-4-nitrobenzene99-54-762 % similar 1,2,3,4-Tetrachloro-5-nitrobenzene879-39-060 % 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 2,3,5-Trichloropyridine-4-carboxylic acid406676-18-4 2,4,5-Trichloronitrobenzene89-69-0

Elsewhere

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