2-Methyl-5-nitrobenzenesulfonyl chloride

C7H6ClNO4SCAS 121-02-8235.64 g/mol

Open in Covalent MOL file
N+OO−SOOCl
Nitro

Properties

Molecular formula
C7H6ClNO4S
Molar mass
235.64 g/mol
Exact mass
234.9706 Da
Melting point
42–44.5 °C
Boiling point
195–198 °C (at 20 Torr)
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 47 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
121-02-8
SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIKey
WPGVQDHXOUAJBW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3

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Names and synonyms

6 names
  • Benzenesulfonyl chloride, 2-methyl-5-nitro-
  • o-Toluenesulfonyl chloride, 5-nitro-
  • 5-Nitro-o-toluenesulfonyl chloride
  • 2-Methyl-5-nitrophenylsulfonyl chloride
  • NSC 49752
  • 2-Methyl-5-nitrobenzene-1-sulfonyl chloride

Work with 2-Methyl-5-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

2-Chloro-5-nitrobenzenesulfonyl chloride4533-95-367 % similar 2-Methyl-5-nitrobenzenesulfonic acid121-03-965 % similar 2-Methyl-5-nitrobenzene-1-sulfonamide6269-91-665 % similar 2,4-Dinitrobenzenesulfonyl chloride1656-44-664 % similar N,N,2-Trimethyl-5-nitrobenzenesulfonamide433695-36-462 % similar 2-Methoxy-4-nitrobenzenesulfonyl chloride21320-91-260 % similar 4-Nitro-o-xylene99-51-458 % similar 2-Chloro-4-nitrotoluene121-86-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-3-sulfamoylbenzoic acid1205-30-7 4-Nitrobenzenemethanesulfonyl chloride4025-75-6 4-Methyl-3-nitrobenzenesulfonyl chloride616-83-1 5-(Aminosulfonyl)-2-chlorobenzoic acid97-04-1 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-4

Elsewhere

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