5-Nitrothiophene-2-carboxaldehyde
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Basic information
- CAS
4521-33-9- Standard SMILES
O=Cc1ccc([N+](=O)[O-])s1- InChIKey
CHTSWZNXEKOLPM-UHFFFAOYSA-N- Molecular formula
- C5H3NO3S
- Average molar mass
- 157.15 g/mol
- Monoisotopic mass
- 156.98336396
Overview
structure in first source
Names & identifiers
- Preferred name
- 5-Nitrothiophene-2-carboxaldehyde
- IUPAC
- 5-nitrothiophene-2-carbaldehyde
- English name
- 5-NITROTHIOPHENE-2-CARBOXALDEHYDE
- Molecular formula
- C5H3NO3S
- Molecular weight
- 157.15
Names & synonyms
5-Nitrothiophene-2-CarboxaldehydeRefChem:5374664521-33-95-Nitrothiophene-2-carbaldehyde5-Nitro-2-thiophenecarboxaldehyde5-Nitro-thiophene-2-carbaldehydeMFCD000054335-nitro-2-thiophenecarbaldehyde2-Thiophenecarboxaldehyde, 5-nitro-5-nitrothiophene-2-aldehyde5-nitrothiophen aldehydeNB6CXG7SPH
Show more names
AKOS 938535-Nitrothiophene-2-cLABOTEST-BB LT00112375Mefloquineb Impurity 85-Nitrothiophen-2-carbaldehyd5-Nitro-2-thiophennecarbaldehyde
UNII-NB6CXG7SPH5-nitro-2-thiophene-aldehyde5-nitro-2-thiopenecarboxaidehydeThiophenecarboxaldehyde, 5-nitro-LT0046AKOS000282485CS-W013285NSC-168226
Database identifiers
- CAS
4521-33-9- PubChem CID
- 78281
- DTXSID
DTXSID00196437- ChEMBL
CHEMBL4870182- UNII
- NB6CXG7SPH
- EC Number
- 224-850-9
- Nikkaji
- J203H
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 75 · 75-77 °C (lit.)
- Boiling point
- 118 · 118-120 °C(Press: 3-4 Torr)
- Density
- 1.534 · 1.534±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 1 %, · acetone: soluble1%, clear, yellow
- form
- Solid
- color
- Brown
- Water Solubility
- Insoluble in water.
- Sensitive
- Air Sensitive
- BRN
- 120540 · 120540
- InChI
- InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
- InChIKey
- CHTSWZNXEKOLPM-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Nitrothiophene-2-carboxaldehyde is a reagent that is used in the activity of mefloquine-oxazolidine derivatives against multidrug-resistant Mycobacterium tuberculosis.
Uses5-Nitro-2-thiophenecarboxaldehyde was used in preparation of 2, 3-dihydro-2-(5-nitro-2-thienyl) quinazolin-4-(1H)-ones and various novel oxime ether derivatives, anti-protozoan agents.
General DescriptionDiastereoselectivity in [4+2] cycloaddition of 1-methoxy-2-methyl-3-(trimethylsiloxy)-1,3-pentadiene with 5-nitro-2-thiophenecarboxaldehyde was investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
83 records
Compound notes
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