1-Chloro-4-(methylsulfonyl)-2-nitrobenzene

C₇H₆ClNO₄SCAS 97-07-4235.64 g/mol

Open in Covalent MOL file

Aryl halide Nitro Sulfone

Properties

Molecular formula: C₇H₆ClNO₄S
Molar mass: 235.64 g/mol
Exact mass: 234.9706 Da
Melting point: 119–120 °C
logP: 1.65Crippen estimate
Polar surface area: 77.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed13.3% of notifiers
H312 Harmful in contact with skin13.3% of notifiers
H315 Causes skin irritation15.6% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

97-07-4

SMILES

CS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1

InChIKey

JAANTSGNTKWLFA-UHFFFAOYSA-N

InChI

InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

Weigh it out

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

Names and synonyms

8 names

Benzene, 1-chloro-4-(methylsulfonyl)-2-nitro-
Sulfone, 4-chloro-3-nitrophenyl methyl
4-Chloro-3-nitrophenyl methyl sulfone
3-Nitro-4-chlorophenyl methyl sulfone
4-(Methylsulfonyl)-2-nitrochlorobenzene
2-Chloro-5-(methylsulfonyl)-1-nitrobenzene
NSC 25818
1-Chloro-4-methanesulfonyl-2-nitrobenzene

Work with 1-Chloro-4-(methylsulfonyl)-2-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-Methyl-4-(methylsulfonyl)-2-nitrobenzene1671-49-467 % similar 4-Chloro-3-nitrobenzenesulfonyl chloride97-08-567 % similar 4-Chloro-3-nitrobenzenesulfonic acid121-18-665 % similar 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene453-72-565 % similar 4-Chloro-3-nitrobenzenesulfonamide97-09-665 % similar Sodium 4-chloro-3-nitrobenzenesulfonate17691-19-963 % similar 4-(Methylsulfonyl)-2-nitrobenzoic acid110964-79-958 % similar 4-Chloro-3-nitrotoluene89-60-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-3-sulfamoylbenzoic acid1205-30-7 2-Methyl-5-nitrobenzenesulfonyl chloride121-02-8 4-Nitrobenzenemethanesulfonyl chloride4025-75-6 4-Methyl-3-nitrobenzenesulfonyl chloride616-83-1 5-(Aminosulfonyl)-2-chlorobenzoic acid97-04-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook