3-Nitrophthalimide

HCID 11779

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 603-62-3
Standard SMILES: O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: BONIIQYTWOPUQI-UHFFFAOYSA-N
Molecular formula: C8H4N2O4
Average molar mass: 192.13 g/mol
Monoisotopic mass: 192.01710661

Names & identifiers

Preferred name: 3-Nitrophthalimide
IUPAC: 4-nitroisoindole-1,3-dione
English name: 3-Nitrophthalimide
Molecular formula: C8H4N2O4
Molecular weight: 192.13

Names & synonyms

3-NITROPHTHALIMIDE603-62-31H-Isoindole-1,3(2H)-dione, 4-nitro-Phthalimide, 3-nitro-NL6BP8BS7WNSC-5393DTXSID3060532DM113DM-113RefChem:504507DTXCID5042790210-051-2

Show more names

3-Nitrophthalimide>3-Nitrophthalimide,98%3-NitrophthaliMide, 95+%4-Nitro-2H-isoindole-1,3-dione4-nitro-1h-isoindole-3(2h)-dione3 - nitro phthalates forMyl aMineRSSYY(Lurasidone Hydrochloride)-10

4-nitroisoindoline-1,3-dione4-nitroisoindole-1,3-dioneMFCD00041852nitrophthalimide4-nitro-2,3-dihydro-1H-isoindole-1,3-dione4-nitro-isoindole-1,3-dione4-Nitro-1H-isoindole-1,3(2H)-dioneNSC 5393

Database identifiers

CAS: 603-62-3
PubChem CID: 11779
DTXSID: DTXSID3060532
UNII: NL6BP8BS7W
EC Number: 210-051-2
Nikkaji: J26.819D、J886.782H

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 92 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 309

Physicochemical properties

Melting point: 213 · 213-215 °C(lit.)
Boiling point: 328.09 °C · 328.09°C (rough estimate)
Density: 1.5513 · 1.5513 (rough estimate)
refractive index: 1.49 · 1.4900 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 8.13 · 8.13±0.20(Predicted)
color: Yellow to straw-yellow
Water Solubility: Insoluble in water.
BRN: 179965 · 179965
Major Application: diagnostic assay manufacturinghematologyhistology
InChI: InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)
InChIKey: BONIIQYTWOPUQI-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)C(=O)N1
CAS DataBase Reference: 603 · 603-62-3(CAS DataBase Reference)
FDA UNII: 6 BP8BS7W · NL6BP8BS7W
EPA Substance Registry System: 1 H-Isoindole-1,3 · 1H-Isoindole-1,3(2H)-dione, 4-nitro- (603-62-3)
UNSPSC Code: 12171500 · 12171500
NACRES: 47 · NA.47
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29251900 · 29251900
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.