5-chloro-1H-indole-2,3-dione

HCID 87203CAS 17630-76-1
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C1Nc2ccc(Cl)cc2C1=O
InChIKey
XHDJYQWGFIBCEP-UHFFFAOYSA-N
Molecular formula
C8H4ClNO2
Average molar mass
181.57 g/mol
Monoisotopic mass
180.99305605

Overview

5-Chloro-1H-indole-2,3-dione is a member of indoles. It has a role as an anticoronaviral agent.

Names & identifiers

Preferred name
5-chloro-1H-indole-2,3-dione
IUPAC
5-chloro-1H-indole-2,3-dione
English name
5-Chloroisatin
Molecular formula
C8H4ClNO2
Molecular weight
181.58

Names & synonyms

5-Chloro-1H-indole-2,3-dione1H-Indole-2,3-dione, 5-chloro-NSC 135811EINECS 241-614-0DTXSID00170111RefChem:534322DTXCID10926021H-Indole-2,3-dione, 5-chloro-(9CI)241-614-0InChI=1/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,125-Chloroisatin17630-76-1
Show more names
CL039oroisatin5-choroisatin5-CHLORISATIDEAURORA KA-5424AKOS BBS-00000996BUTTPARK 50\07-91
5-chloroindoline-2,3-dione5-chloro-2,3-dihydro-1H-indole-2,3-dioneMFCD000145675-chlor-2,3-dioxoindolin5-chlorisatin5-CHLORO ISATIN2HQNSC135811

Database identifiers

CAS
17630-76-1
PubChem CID
87203
DTXSID
DTXSID00170111
ChEMBL
CHEMBL327012
ChEBI
CHEBI:149904
EC Number
241-614-0
Nikkaji
J287.098C

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
46.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point
254 · 254-258 °C (lit.)
Density
1.3743 · 1.3743 (rough estimate)
refractive index
1.556 · 1.5560 (estimate)
storage temp.
Sealed in dry,Room Temperature
pka
8.65 · 8.65±0.20(Predicted)
form
Powder

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.7%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29339900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses5-Chloroisatin is a reagent used in the synthesis of Schiff bases through the reaction with 2-methyl-4-nitroaniline or 4-amino-4,5-dihydro-1H-1,2,3-triazole-5-one.

General Description5-Chloroisatin reacts with substituted 4-amino-4,5-dihydro-1H-1,2,4-triazole-5-ones to yield Schiff bases.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]

Additional notes

DefinitionChEBI: 5-Chloro-1H-indole-2,3-dione is a member of indoles. It has a role as an anticoronaviral agent.

Related reactions

208 records
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Linked notes

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