5-Nitro-2-thiophenecarboxylic acid

C5H3NO4SCAS 6317-37-9173.14 g/mol

Open in Covalent MOL file
OHON+OO−S
Carboxylic acidNitro

Properties

Molecular formula
C5H3NO4S
Molar mass
173.14 g/mol
Exact mass
172.9783 Da
Melting point
156–157 °C
logP
1.35Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
6317-37-9
SMILES
O=C(O)c1ccc([N+](=O)[O-])s1
InChIKey
UNEPVPOHGXLUIR-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)

Weigh it out

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Names and synonyms

6 names
  • 2-Thiophenecarboxylic acid, 5-nitro-
  • 2-Carboxy-5-nitrothiophene
  • 5-Nitro-2-thienylcarboxylic acid
  • 5-NTCA
  • NSC 41707
  • 5-Nitro-2-thenoic acid

Work with 5-Nitro-2-thiophenecarboxylic acid

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

2,5-Thiophenedicarboxylic acid4282-31-957 % similar Methyl 5-nitro-2-thiophenecarboxylate5832-01-956 % similar 5-Nitro-2-furoic acid645-12-549 % similar 5-Carboxythiophene-2-boronic acid465515-31-549 % similar 4-Nitrobenzoic acid62-23-749 % similar 2-Nitro-1,3-benzenedicarboxylic acid21161-11-547 % similar 2-Bromo-5-nitrothiophene13195-50-147 % similar 5-Methyl-2-thiophenecarboxylic acid1918-79-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Nitrothiophene-3-carboxylic acid40357-96-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook