5-Carboxy-2,1,3-benzoxadiazol-1-ium-1-olate

HCID 335281CAS 6086-24-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: AXRCJZJVVZUOHN-UHFFFAOYSA-N
Molecular formula: C7H4N2O4
Average molar mass: 180.12 g/mol
Monoisotopic mass: 180.01710661

Names & identifiers

Preferred name: 5-Carboxy-2,1,3-benzoxadiazol-1-ium-1-olate
IUPAC: 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylic acid
English name: Benzofuroxan-5-carboxylic acid
Molecular formula: C7H4N2O4
Molecular weight: 180.12

Names & synonyms

6086-24-45-Carboxy-2,1,3-benzoxadiazol-1-ium-1-olateBenzofuroxan-5-carboxylic acid1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylic acidCHEMBL2270111NSC 3437482,1,3-Benzoxadiazole-5-carboxylic acid N-oxide1-hydroxybenzo[c]1,2,5-oxadiazole-5-carboxylic acidChemDiv3_001931SCHEMBL548486DTXSID90319330AXRCJZJVVZUOHN-UHFFFAOYSA-N

Show more names

AKOS BB-7018BUTTPARK 88\04-075-CARBOXYBENZOFURAZAN-1-OXIDE1-OXY-BENZO(1,2,5)OXADIAZOLE-5-CARBOXYLIC ACID2,1,3-Benzoxadiazole-5-carboxylic acid, 1-oxide2-[[5-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-1,2,4-thiadiazol-3-yl]thio]-1-(1-piperidinyl)ethanone

HMS1478H17BDBM50498398MFCD00068056NSC343748SBB028495STK763146AKOS001630500NSC-343748

Database identifiers

CAS: 6086-24-4
PubChem CID: 335281
DTXSID: DTXSID90319330
ChEMBL: CHEMBL2270111
EC Number: 676-653-6

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 88.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 125 · 125-131°C
Boiling point: 420.1 · 420.1±37.0 °C(Predicted)
Density: 1.76 · 1.76±0.1 g/cm3(Predicted)
pka: 1.97 · 1.97±0.30(Predicted)
BRN: 612513 · 612513
CAS DataBase Reference: 6086 · 6086-24-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.