2-Nitrothiophene

C₄H₃NO₂SCAS 609-40-5129.13 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₃NO₂S
Molar mass: 129.13 g/mol
Exact mass: 128.9884 Da
Melting point: 46.5 °C
Boiling point: 224.5 °C
logP: 1.66Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed37.5% of notifiers
H312 Harmful in contact with skin37.5% of notifiers
H332 Harmful if inhaled37.5% of notifiers
H341 Suspected of causing genetic defects87.5% of notifiers

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

Precautionary statements

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

609-40-5

SMILES

O=[N+]([O-])c1cccs1

InChIKey

JIZRGGUCOQKGQD-UHFFFAOYSA-N

InChI

InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H

Weigh it out

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

Names and synonyms

3 names

Thiophene, 2-nitro-
α-Nitrothiophene
NSC 5371

Reactions

2-NITROTHIOPHENE (Thiophene, 2-nitro-)product

Work with 2-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2-Dinitrobenzene528-29-044 % similar 2-Bromo-5-nitrothiophene13195-50-144 % similar Nitrobenzene98-95-343 % similar 1,4-Dinitrobenzene100-25-442 % similar 5-Nitro-2-thiophenecarboxylic acid6317-37-942 % similar 5-Nitro-2-thiophenecarboxaldehyde4521-33-941 % similar 1,5-Dinitronaphthalene605-71-040 % similar 2-(2-Nitroethenyl)thiophene874-84-040 % similar

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

Same formula

Thiazole-2-carboxylic acid14190-59-1 5-Thiazolecarboxylic acid14527-41-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook