4,6-Dichloroisatin

HCID 251908CAS 18711-15-4

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Basic information

Standard SMILES: O=C1Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: CGCVHJCZBIYRQC-UHFFFAOYSA-N
Molecular formula: C8H3Cl2NO2
Average molar mass: 216.02 g/mol
Monoisotopic mass: 214.9540837

Names & identifiers

Preferred name: 4,6-Dichloroisatin
IUPAC: 4,6-dichloro-1H-indole-2,3-dione
English name: 4,6-DICHLORO-1H-INDOLE-2,3-DIONE
Molecular formula: C8H3Cl2NO2
Molecular weight: 216.02

Names & synonyms

4,6-Dichloroisatin18711-15-44,6-Dichloro-1H-indole-2,3-dione4,6-DICHLOROINDOLINE-2,3-DIONE4,6-dichloro-2,3-dihydro-1H-indole-2,3-dioneMFCD01971146CFL-12046-Dichloroisatin4,6-dichlorisatin1H-Indole-2,3-dione,4,6-dichloro-NSC72897Isatin-based compound, 50

Show more names

4,6-DICHLORO-1H-INDO4,6- twoisatin chloride4,6-Dichloroisatin, 95+%4,6-Dichloroindole-2,3-dione1H-Indole-2,3-dione, 4,6-dichloro-4,6-dichlorodihydroindole-2,3-dione4,6-DICHLORO-1H-INDOLE-2,3-DIONE 97.0%(MIN)(HPLC)

SCHEMBL124586NSC-728974,6-dichloro-1H-benzo[d]azoline-2,3-dione9SF5AQC287CHEMBL385800SCHEMBL297584604,6-dichloroindolin-2,3-dioneBDBM22830

Database identifiers

CAS: 18711-15-4
PubChem CID: 251908
DTXSID: DTXSID60291058
ChEMBL: CHEMBL385800
UNII: 9SF5AQC287
Nikkaji: J14.732J

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 269

Physicochemical properties

Melting point: 260.5 · 260.5-261℃
Density: 1.643 · 1.643±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Sealed in dry,Room Temperature
pka: 8.59 · 8.59±0.20(Predicted)
form: Solid
color: Light yellow to yellow
InChI: InChI=1S/C8H3Cl2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13)
InChIKey: CGCVHJCZBIYRQC-UHFFFAOYSA-N
SMILES: N1C2=C(C(Cl)=CC(Cl)=C2)C(=O)C1=O
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H335
Precautionary statements: 262 · P262-P280-P301+P310-P304+P340-P305+P351+P338-P310
RIDADR: 2811 · UN2811
HazardClass: 6.1 · 6.1
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

ridadr: UN2811
Signal word: Danger
Symbol(GHS): GHS06
hazard_class: 6.1
Hazard statements: H302-H312-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P262-P280-P301+P310-P304+P340-P305+P351+P338-P310

Chemistry & industry

Applications

UsesCFL-120 is a potent KRasG12C inhibitor. CFL-120 shows an antiproliferative effect. CFL-120 shows anticancer activity. CFL-120 has the potential for the research of lung cancer[1].