5-Nitro-2-thenoic acid

HCID 80591CAS 6317-37-9

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Basic information

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: 172.97827858

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 properties

XLogP: 1.6
Topological polar surface area: 111 Å²
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: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29349990 · 29349990

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 1 item

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.