5-Bromobenzo[de]isochromene-1,3-dione

HCID 3907491

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Basic information

CAS: 24050-49-5
Standard SMILES: O=C1OC(=O)c2cc(Br)cc3cccc1c23
InChIKey: LYXFXCSFCWZGNZ-UHFFFAOYSA-N
Molecular formula: C12H5BrO3
Average molar mass: 277.07 g/mol
Monoisotopic mass: 275.94220612

Names & identifiers

Preferred name: 5-Bromobenzo[de]isochromene-1,3-dione
IUPAC: 7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
English name: 3-Bromo-1,8-naphthalic anhydride
Molecular formula: C12H5BrO3
Molecular weight: 277.07

Names & synonyms

24050-49-53-Bromo-1,8-naphthalic anhydride5-Bromobenzo[de]isochromene-1,3-dione5-bromo-1H,3H-benzo[de]isochromene-1,3-dioneMFCD002281627-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione7-bromo-3-oxatricyclo[7.3.1.0?,(1)(3)]trideca-1(13),5,7,9,11-pentaene-2,4-dione5-BROMO-BENZO(DE)ISOCHROMENE-1,3-DIONE5-bromo-1H,3H-Naphtho[1,8-cd]pyran-1,3-dioneSCHEMBL1890003SCHEMBL29713398DTXSID20397888

Show more names

3-Bromo-1,8-phthalic anhydride3-bromonaphthalic-1,8-anhydride2,2'-Biquinoline-4,4'-diyl bis(germane)1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 5-broMo-7-bromo-3-oxatricyclo[7.3.1.0,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione11-bromo-3-oxatricyclo[7.3.1.0a?μ,?1?3]trideca-1(13),5,7,9,11-pentaene-2,4-dione

LYXFXCSFCWZGNZ-UHFFFAOYSA-NSTK696312AKOS005528273CS-W012311SB36017AS-60795SY238394DB-046333

Database identifiers

CAS: 24050-49-5
PubChem CID: 3907491
DTXSID: DTXSID20397888
EC Number: 681-858-9

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 341

Physicochemical properties

Melting point: 244 · 244-246°C
Boiling point: 468.9 · 468.9±28.0 °C(Predicted)
Density: 1.812 · 1.812±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Store at room temperature
Appearance: White to yellow Solid
Sensitive: Moisture Sensitive
BRN: 180001 · 180001
InChI: InChI=1S/C12H5BrO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H
InChIKey: LYXFXCSFCWZGNZ-UHFFFAOYSA-N
SMILES: C1(=O)OC(=O)C2=CC(Br)=CC3=C2C1=CC=C3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Description3-Bromo-1,8-naphthalic anhydride is a naphthalic anhydride compound. Its structure incorporates a bromo functional group, meaning this product can participate in various chemical reactions and serve as a synthetic reagent for preparing photocatalysts, pharmaceutical preparations, or other organic heterocyclic compounds.

Uses3-Bromo-1,8-naphthalic Anhydride is used in the preparation of novel NK1/NK2 antagonists. Also used in the synthesis of antitumor active a;lanediamines.