4-Chloro-5-nitrophthalimide

HCID 2801129

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Basic information

CAS: 6015-57-2
Standard SMILES: O=C1NC(=O)c2cc([N+](=O)[O-])c(Cl)cc21
InChIKey: ADLVDYMTBOSDFE-UHFFFAOYSA-N
Molecular formula: C8H3ClN2O4
Average molar mass: 226.57 g/mol
Monoisotopic mass: 225.97813426

Names & identifiers

Preferred name: 4-Chloro-5-nitrophthalimide
IUPAC: 5-chloro-6-nitroisoindole-1,3-dione
English name: 4-Chloro-5-nitrophthalimide
Molecular formula: C8H3ClN2O4
Molecular weight: 226.57

Names & synonyms

4-Chloro-5-nitrophthalimide6015-57-2DTXSID00384216RefChem:1070501DTXCID203352405-Chloro-6-nitroisoindoline-1,3-dione5-chloro-6-nitroisoindole-1,3-dione4-Chloro-5-nitropthalimideN-Heterocyclic CarbeneMFCD000523315-Chloro-6-nitro-1H-isoindole-1,3(2H)-dione5-chloro-6-nitro-2,3-dihydro-1H-isoindole-1,3-dione

Show more names

NHCBUTTPARK 94\57-864-CHLORO-5-NITROPHTHALIMIDE 98%5-Chloro-6-nitrosoisoindoline-1,3-dione

1H-Isoindole-1,3(2H)-dione, 5-chloro-6-nitro-SCHEMBL438752SCHEMBL8199562CHEMBL2022010SCHEMBL29835178ADLVDYMTBOSDFE-UHFFFAOYSA-NSBB097014AKOS005259244

Database identifiers

CAS: 6015-57-2
PubChem CID: 2801129
DTXSID: DTXSID00384216
ChEMBL: CHEMBL2022010

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 92 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 340

Physicochemical properties

Melting point: 201 °C · 201 °C
Density: 1.725 · 1.725
refractive index: 1.6666 · 1.6666
pka: 6.91 · 6.91±0.20(Predicted)
form: powder
color: Yellow
BRN: 1536189 · 1536189
InChI: InChI=1S/C8H3ClN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)
InChIKey: ADLVDYMTBOSDFE-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(Cl)C([N+]([O-])=O)=C2)C(=O)N1
CAS DataBase Reference: 6015 · 6015-57-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-36
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090

Safety & regulation

Safety data

hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

Uses4-Chloro-5-nitropthalimide is a reagent used in the synthesis of novel benzimidazoles as antibacterial agents. Also used to prepare saludiuretic and anti-hypertensive agents.