4-Nitrobenzenemethanesulfonyl chloride

C₇H₆ClNO₄SCAS 4025-75-6235.64 g/mol

Open in Covalent MOL file

Nitro

Properties

Molecular formula: C₇H₆ClNO₄S
Molar mass: 235.64 g/mol
Exact mass: 234.9706 Da
Melting point: 92–93 °C
logP: 1.66Crippen estimate
Polar surface area: 77.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H261 In contact with water releases flammable gas12.5% of notifiers
H314 Causes severe skin burns and eye damage87.5% of notifiers
H317 May cause an allergic skin reaction12.5% of notifiers
H318 Causes serious eye damage12.5% of notifiers
H361f Suspected of damaging fertility12.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P231+P232, P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P333+P317, P362+P364, P363, P370+P378, P402+P404, P405, P501

Identifiers

CAS number

4025-75-6

SMILES

O=[N+]([O-])c1ccc(CS(=O)(=O)Cl)cc1

InChIKey

CAXRPEAFHWDFTD-UHFFFAOYSA-N

InChI

InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

Weigh it out

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

Names and synonyms

7 names

Benzenemethanesulfonyl chloride, 4-nitro-
α-Toluenesulfonyl chloride, p-nitro-
(p-Nitrophenyl)methanesulfonyl chloride
p-Nitrobenzylsulfonyl chloride
(4-Nitrophenyl)methanesulfonyl chloride
p-Nitro-α-toluenesulfonyl chloride
4-Nitrobenzylsulfonyl chloride

Work with 4-Nitrobenzenemethanesulfonyl 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

1,2-Bis(4-nitrophenyl)ethane736-30-158 % similar N-Methyl-4-nitrobenzenemethanesulfonamide85952-29-056 % similar 4-Nitrobenzyl chloride100-14-156 % similar 1-[[(4-Nitrophenyl)methyl]sulfonyl]pyrrolidine340041-91-055 % similar (4-Chlorophenyl)methanesulfonyl chloride6966-45-653 % similar 4-Nitrobenzenesulfonyl chloride98-74-853 % similar 1,4-Dinitrobenzene100-25-452 % similar Benzenemethanesulfonyl chloride1939-99-752 % 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-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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