CAS 6326-79-0 1H-Indole-2,3-dione, 6-bromo- (HCID 95716)

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Basic information

CAS: 6326-79-0
Standard SMILES: O=C1Nc2cc(Br)ccc2C1=O
InChIKey: HVPQMLZLINVIHW-UHFFFAOYSA-N
Molecular formula: C8H4BrNO2
Average molar mass: 226.03 g/mol
Monoisotopic mass: 224.94254047

Overview

anticancer compound from Dicathais orbita; structure in first source

Names & identifiers

Preferred name: 1H-Indole-2,3-dione, 6-bromo-
IUPAC: 6-bromo-1H-indole-2,3-dione
English name: 6-Bromoisatin
Molecular formula: C8H4BrNO2
Molecular weight: 226.03

Names & synonyms

6-bromoisatin6326-79-06-bromo-1H-indole-2,3-dione1H-Indole-2,3-dione, 6-bromo-NSC-30748DTXSID50212651UVA4QW7PH2RefChem:541252DTXCID80135142678-162-26-bromoindoline-2,3-dione6-Bromo Isatin

Show more names

SW-8SWF-8AKOS B01843AKOS B018432BROMOISATIN(6-)6-Bromoisatin 97%BUTTPARK 50\07-95

MFCD016311386-bromo-2,3-dihydro-1H-indole-2,3-dione6-Bromoindole-2,3-dioneNSC30748SCHEMBL85576-Bromo-isatinSTK399865CS-W002793

Database identifiers

CAS: 6326-79-0
PubChem CID: 95716
DTXSID: DTXSID50212651
ChEMBL: CHEMBL223335
UNII: UVA4QW7PH2
EC Number: 678-162-2
Nikkaji: J1.262.653C

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: 274 °C · 274°C
Density: 1.826 · 1.826±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 8.83 · 8.83±0.20(Predicted)
color: Dark Yellow
InChI: InChI=1S/C8H4BrNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
InChIKey: HVPQMLZLINVIHW-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(Br)=C2)C(=O)C1=O
CAS DataBase Reference: 6326 · 6326-79-0(CAS DataBase Reference)
FDA UNII: 4 QW7PH2 · UVA4QW7PH2
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H317-H319

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

wgk: WGK 3
hs_code: 2933998090
risk_code: 22-41-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 22-24/25-36/37/39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H315-H317-H319
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P261-P264-P270-P271-P272-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501