5-Nitro-2-thenoic acid
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Basic information
- CAS
6317-37-9- Standard SMILES
O=C(O)c1ccc([N+](=O)[O-])s1- InChIKey
UNEPVPOHGXLUIR-UHFFFAOYSA-N- Molecular formula
- C5H3NO4S
- Average molar mass
- 173.15 g/mol
- Monoisotopic mass
- 172.97827875
Names & identifiers
- Preferred name
- 5-Nitro-2-thenoic acid
- IUPAC
- 5-nitrothiophene-2-carboxylic acid
- English name
- 5-Nitrothiophene-2-carboxylic acid
- Molecular formula
- C5H3NO4S
- Molecular weight
- 173.15
Names & synonyms
5-Nitro-2-thenoic acidEINECS 228-654-4DTXSID40212509NSC 41707RefChem:537414DTXCID20135000228-654-45-Nitrothiophene-2-carboxylic acid6317-37-95-Nitro-2-thiophenecarboxylic acidMFCD001595522-Thiophenecarboxylic acid, 5-nitro-
Show more names
BUTTPARK 121\04-135 - nitro-thiopheneRARECHEM AL BO 05442-Carboxy-5-nitrothiophe2-Carboxy-5-nitrothiophene5-nitro-2-thiophenecarboxylic5-Nitro-2-ThiphenecarboxylicAcid5-Nitrothiophene-2-carboxylicaci5-Nitro-2thiaphene-carboxylic acid
5-Nitro-thiophene-2-carboxylic acidNSC417075-nitrothiophene-2carboxylic acidNSC-41707AKOS000114863CS-W017558PS-4938AI-942/25121047
Database identifiers
- CAS
6317-37-9- PubChem CID
- 80591
- DTXSID
DTXSID40212509- UNII
- JL3FTQ5YCK
- EC Number
- 228-654-4
- Nikkaji
- J206.908C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 154 · 154-159℃
- Boiling point
- 367.2 · 367.2±27.0 °C(Predicted)
- Density
- 1.676 · 1.676±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 2.69 · 2.69±0.10(Predicted)
- form
- Solid
- color
- Pale yellow
- InChIKey
- UNEPVPOHGXLUIR-UHFFFAOYSA-N
- CAS DataBase Reference
- 6317 · 6317-37-9(CAS DataBase Reference)
- FDA UNII
- 3 FTQ5YCK · JL3FTQ5YCK
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
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
Warning
H315 (100%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses5-Nitrothiophene-2-carboxylic Acid is a reagent used in the preparation of benzothiophene amides which fuctions as nicotinamide ribosyltransferase inhibitors with potential antitumor and anticancer activities. It also functions as an intermediate in varying organic transformations.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
634 records
Compound notes
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