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

C₇H₆FNO₄SCAS 453-72-5219.19 g/mol

Open in Covalent MOL file

Aryl halide Nitro Sulfone

Properties

Molecular formula: C₇H₆FNO₄S
Molar mass: 219.19 g/mol
Exact mass: 219.0002 Da
Melting point: 156 °C
logP: 1.14Crippen estimate
Polar surface area: 77.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation66.7% 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

453-72-5

SMILES

CS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1

InChIKey

OUSNDSFSTBZESM-UHFFFAOYSA-N

InChI

InChI=1S/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

Weigh it out

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

Names and synonyms

11 names

Benzene, 1-fluoro-4-(methylsulfonyl)-2-nitro-
Sulfone, 4-fluoro-3-nitrophenyl methyl
1-Fluoro-2-nitro-4-methylsulfonylbenzene
4-Fluoro-3-nitrophenyl methyl sulfone
NSC 226257
1-Fluoro-4-methylsulfonyl-2-nitrobenzene
2-Fluoro-5-methylsulfonyl-1-nitrobenzene
4-(Methylsulfonyl)-2-nitrofluorobenzene
1-Fluoro-4-methanesulfonyl-2-nitrobenzene
(3-Nitro-4-fluorophenyl)methyl sulfone
2-Fluoro-5-methylsulphonylnitrobenzene

Work with 1-Fluoro-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

1,1'-Sulfonylbis(4-fluoro-3-nitrobenzene)312-30-170 % similar 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene1671-49-467 % similar 4-Fluoro-3-nitrobenzenesulfonamide406233-31-665 % similar 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-465 % similar 1,2-Difluoro-4-(methylsulfonyl)benzene424792-57-458 % similar 4-(Methylsulfonyl)-2-nitrobenzoic acid110964-79-958 % similar 2,5-Difluoronitrobenzene364-74-957 % similar 4-Fluoro-3-nitrotoluene446-11-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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