4-Chloroisatin

HCID 96047

Notes Reactions

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Basic information

CAS: 6344-05-4
Standard SMILES: O=C1Nc2cccc(Cl)c2C1=O
InChIKey: HSYFISNDMZKGRS-UHFFFAOYSA-N
Molecular formula: C8H4ClNO2
Average molar mass: 181.57 g/mol
Monoisotopic mass: 180.99305605

Names & identifiers

Preferred name: 4-Chloroisatin
IUPAC: 4-chloro-1H-indole-2,3-dione
English name: 4-CHLOROISATIN
Molecular formula: C8H4ClNO2
Molecular weight: 181.58

Names & synonyms

4-Chloroisatin6344-05-41H-Indole-2,3-dione, 4-chloro-4-chloro-2,3-dihydro-1H-indole-2,3-dione4-Chloroindole-2,3-dioneU0NSS4B19QNSC-49794ISATIN, 4-CHLORO-NSC 497944-CHLORANYL-1H-INDOLE-2,3-DIONERefChem:521993879-789-6

Show more names

BUTTPARK 50\07-904-CHLORO-2,3-INDOLINEDIONE4-Chloro-(1H)-indole-2,3-dione4-chloro-1H-indole-2,3-dione(SALTDATA: FREE)4-Chloroindole-2,3-dione 4-Chloro-2,3-indolinedione

4-chloro-1H-indole-2,3-dione4-chloroindoline-2,3-dioneMFCD00129178NSC49794UNII-U0NSS4B19QSCHEMBL282066Indole-2,3-dione, 4-chloro-HSYFISNDMZKGRS-UHFFFAOYSA-

Database identifiers

CAS: 6344-05-4
PubChem CID: 96047
DTXSID: DTXSID90212852
ChEMBL: CHEMBL376228
UNII: U0NSS4B19Q
EC Number: 879-789-6
Nikkaji: J527.864C

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 258 °C · 258 °C
Density: 1.519 · 1.519±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Dimethylformamide
form: powder to crystal
pka: 9.44 · 9.44±0.20(Predicted)
color: Light yellow to Brown
CAS DataBase Reference: 6344 · 6344-05-4(CAS DataBase Reference)
FDA UNII: 0 NSS4B19Q · U0NSS4B19Q
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302-H315-H319
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-Chloroisatin is an isatic acid derivative that performs a plant growth-regulating activity. Isatin compounds also performs selective inhibitory functions against carboxylesterases.