1-(Methylsulfonyl)-4-nitrobenzene

C₇H₇NO₄SCAS 2976-30-9201.20 g/mol

Open in Covalent MOL file

Nitro Sulfone

Properties

Molecular formula: C₇H₇NO₄S
Molar mass: 201.20 g/mol
Exact mass: 201.0096 Da
logP: 1.00Crippen estimate
Polar surface area: 77.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2976-30-9

SMILES

CS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChIKey

XONGBDXIFQIQBN-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

Weigh it out

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

Work with 1-(Methylsulfonyl)-4-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

1,4-Dinitrobenzene100-25-458 % similar 4-Nitrobenzenesulfonic acid138-42-158 % similar 4-Nitrobenzenesulfonamide6325-93-558 % similar 4-Nitrobenzenesulfonyl chloride98-74-858 % similar 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene1671-49-457 % similar 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene453-72-555 % similar 2-(Methylsulfonyl)-4-nitrobenzenamine96-74-255 % similar 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Carboxybenzenesulfonamide138-41-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook