2-Thiophenamine, 3,5-dinitro-

HCID 74895CAS 2045-70-7

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1sc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: DZRZHFOFVWAKGT-UHFFFAOYSA-N
Molecular formula: C4H3N3O4S
Average molar mass: 189.15 g/mol
Monoisotopic mass: 188.98442658

Names & identifiers

Preferred name: 2-Thiophenamine, 3,5-dinitro-
IUPAC: 3,5-dinitrothiophen-2-amine
English name: 2-Amino-3,5-dinitrothiophene
Molecular formula: C4H3N3O4S
Molecular weight: 189.15

Names & synonyms

2-Amino-3,5-dinitrothiophene2045-70-72-Thiophenamine, 3,5-dinitro-2,5-Dinitrothiophen-2-amineEINECS 218-065-0DTXSID1062128RefChem:483753DTXCID4036302218-065-03,5-dinitrothiophen-2-amine3,5-dinitro-2-thienylamineMFCD00100126

Show more names

ADNT2-Amino-3,5-dinitrot3,5-dinitro-2-thiophenamin3,5-Dinitro-2-thiophenamine3,5-Dinitro-2-aminothiophene2-Amino-3,5-dinitrothiophene,97%

C4H3N3O4SBIDD:GT0433SCHEMBL217092Thiophene, 2-amino-3,5-dinitro-2-Amino-3,5-dinitrothiophene, 95%AKOS005081588AC-11329DB-045230

Database identifiers

CAS: 2045-70-7
PubChem CID: 74895
DTXSID: DTXSID1062128
EC Number: 218-065-0
Nikkaji: J298.665E

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 146 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 174 · 174-176 °C(lit.)
Boiling point: 422 · 422.0±40.0 °C(Predicted)
Density: 1.715 · 1.715 (estimate)
refractive index: 1.632 · 1.6320 (estimate)
pka: -5.08 · -5.08±0.10(Predicted)
InChI: 1S/C4H3N3O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H,5H2
InChIKey: DZRZHFOFVWAKGT-UHFFFAOYSA-N
SMILES: Nc1sc(cc1[N+]([O-])=O)[N+]([O-])=O
CAS DataBase Reference: 2045 · 2045-70-7(CAS DataBase Reference)
EPA Substance Registry System: 2 · 2-Thiophenamine, 3,5-dinitro- (2045-70-7)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.