2-Chloro-3-nitrothiophene

C₄H₂ClNO₂SCAS 5330-98-3163.57 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₄H₂ClNO₂S
Molar mass: 163.57 g/mol
Exact mass: 162.9495 Da
logP: 2.31Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

5330-98-3

SMILES

C1=CSC(=C1[N+](=O)[O-])Cl

InChIKey

OFPRGOSJWUNETN-UHFFFAOYSA-N

InChI

InChI=1S/C4H2ClNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H

Weigh it out

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

Work with 2-Chloro-3-nitrothiophene

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-1,3-dinitrobenzene606-21-348 % similar 2-Nitrochlorobenzene88-73-345 % similar 2,5-Dichloro-3,4-dinitrothiophene51584-21-545 % similar 1,5-Dinitronaphthalene605-71-045 % similar 1,2-Dinitrobenzene528-29-045 % similar 4-Chloro-1,2-dinitrobenzene610-40-244 % similar 1,3-Dichloro-4,6-dinitrobenzene3698-83-744 % similar 2,3,4-Trichloronitrobenzene17700-09-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-1,3-thiazole-4-carboxylic acid5198-87-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook