4-Methyl-3-nitrobenzenesulfonyl chloride

C7H6ClNO4SCAS 616-83-1235.64 g/mol

Open in Covalent MOL file
SOOClN+OO−
Nitro

Properties

Molecular formula
C7H6ClNO4S
Molar mass
235.64 g/mol
Exact mass
234.9706 Da
Melting point
34 °C
logP
1.83Crippen estimate
Polar surface area
77.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
616-83-1
SMILES
Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIKey
OQFYBGANSUNUAO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3

Weigh it out

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Names and synonyms

4 names
  • Benzenesulfonyl chloride, 4-methyl-3-nitro-
  • p-Toluenesulfonyl chloride, 3-nitro-
  • 2-Nitrotoluene-4-sulfonyl chloride
  • 4-Methyl-3-nitrobenzene-1-sulfonyl chloride

Work with 4-Methyl-3-nitrobenzenesulfonyl chloride

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-Methyl-3-nitrobenzenesulfonamide6949-23-165 % similar 3-Fluoro-4-nitrobenzenesulfonyl chloride86156-93-661 % similar 3,4-Dimethylbenzenesulfonyl chloride2905-30-858 % similar 4-Nitro-3-(trifluoromethyl)benzenesulfonyl chloride39234-83-857 % similar 4-Chloro-1-methyl-2-nitrobenzene89-59-856 % similar 2,4-Dinitrotoluene121-14-255 % 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 5-(Aminosulfonyl)-2-chlorobenzoic acid97-04-1 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-4

Elsewhere

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