5-Nitro-2-thiophenecarboxaldehyde

C5H3NO3SCAS 4521-33-9157.14 g/mol

Open in Covalent MOL file
ON+OO−S
AldehydeNitro

Properties

Molecular formula
C5H3NO3S
Molar mass
157.14 g/mol
Exact mass
156.9834 Da
Melting point
77–77.5 °C
Boiling point
118–120 °C (at NaN Torr)
logP
1.47Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
4521-33-9
SMILES
O=Cc1ccc([N+](=O)[O-])s1
InChIKey
CHTSWZNXEKOLPM-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H

Weigh it out

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

Names and synonyms

12 names
  • 2-Thiophenecarboxaldehyde, 5-nitro-
  • 2-Formyl-5-nitrothiophene
  • 5-Nitro-2-formylthiophene
  • 5-Nitro-2-thiophenealdehyde
  • 5-Nitro-2-thienylcarboxaldehyde
  • NTA
  • 5-Nitro-2-thienylaldehyde
  • 2-Nitrothiophene-5-carboxaldehyde
  • NSC 168226
  • 5-Nitrothiophene-2-carbaldehyde
  • 5-Nitro-2-thienaldehyde
  • 5-Nitrothiophene-2-carboxaldehyde

Work with 5-Nitro-2-thiophenecarboxaldehyde

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

Thiophene-2,5-dicarbaldehyde932-95-652 % similar 2-Bromo-5-nitrothiophene13195-50-152 % similar 5-Nitrothiophene-2-carbonitrile16689-02-451 % similar 5-Formyl-2-thiopheneboronic acid4347-33-547 % similar 5-Nitro-2-thiophenecarboxylic acid6317-37-945 % similar 4-Nitrobenzaldehyde555-16-844 % similar 5-Methyl-2-thiophenecarboxaldehyde13679-70-442 % similar 5-Bromo-2-thiophenecarboxaldehyde4701-17-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook