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

C₈H₉NO₄SCAS 1671-49-4215.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₉NO₄S
Molar mass: 215.22 g/mol
Exact mass: 215.0252 Da
Melting point: 118–121 °C
logP: 1.31Crippen estimate
Polar surface area: 77.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H361f *** Suspected of damaging fertilityReproductive toxicity
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 609-072-00-3), via PubChem.

Precautionary statements

P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

1671-49-4

SMILES

Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]

InChIKey

OXBDLEXAVKAJFD-UHFFFAOYSA-N

InChI

InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

8 names

Benzene, 1-methyl-4-(methylsulfonyl)-2-nitro-
Sulfone, methyl 3-nitro-p-tolyl
4-Methylsulfonyl-2-nitrotoluene
1-Methyl-4-methylsulfonyl-2-nitrobenzene
4-Methylsulfonyl-1-methyl-2-nitrobenzene
2-Nitro-4-methylsulfonyltoluene
2-Nitro-4-methanesulfone toluene
4-Mesyl-2-nitrotoluene

Work with 1-Methyl-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-Fluoro-4-(methylsulfonyl)-2-nitrobenzene453-72-567 % similar 4-Methyl-3-nitrobenzenesulfonyl chloride616-83-167 % similar 4-Methyl-3-nitrobenzenesulfonamide6949-23-167 % similar 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-467 % similar 4-(Methylsulfonyl)-2-nitrobenzoic acid110964-79-959 % similar 2,4-Dinitrotoluene121-14-257 % similar 1-(Methylsulfonyl)-4-nitrobenzene2976-30-957 % similar 1,4-Dimethyl-2-nitrobenzene89-58-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-(aminosulfonyl)benzoate57683-71-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook