CAS 82031-32-1 7-bromo-1H-quinoxalin-2-one (HCID 4913264)

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Basic information

CAS: 82031-32-1
Standard SMILES: O=c1cnc2ccc(Br)cc2[nH]1
InChIKey: PXVQWJPOMIRXQL-UHFFFAOYSA-N
Molecular formula: C8H5BrN2O
Average molar mass: 225.04 g/mol
Monoisotopic mass: 223.95852488

Names & identifiers

Preferred name: 7-bromo-1H-quinoxalin-2-one
IUPAC: 7-bromo-1H-quinoxalin-2-one
English name: 7-bromoquinoxalin-2(1H)-one
Molecular formula: C8H5BrN2O
Molecular weight: 225.04

Names & synonyms

82031-32-17-bromo-1H-quinoxalin-2-oneDTXSID20406762RefChem:310362DTXCID703576147-bromoquinoxalin-2(1H)-one7-bromoquinoxalin-2-ol7-Bromo-2(1H)-quinoxalinoneMFCD014651457-BROMO-1,2-DIHYDROQUINOXALIN-2-ONE7-bromohydroquinoxalin-2-one7-Bromo-2(1H)-quinoxalinone; 7-Bromo-1H-quinoxalin-2-one; 7-Bromoquinoxalin-2(1H)-one

Show more names

7-Bromoquinoxalin-2(1H)2-Quinoxalinol, 7-bromo-7-Bromo-2(1H)-quinoxalone7-Bromoquinoxaline-2(1H)-one7-bromo-2 (1H) - quinoxaline

2(1H)-QUINOXALINONE, 7-BROMO-7-bromoquinoxalin-2-oneSCHEMBL622295SCHEMBL797784SCHEMBL29591452PXVQWJPOMIRXQL-UHFFFAOYSA-NSBB014181STK785972

Database identifiers

CAS: 82031-32-1
PubChem CID: 4913264
DTXSID: DTXSID20406762
EC Number: 116-151-1

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 229

Physicochemical properties

Density: 1.82 · 1.82±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 8.23 · 8.23±0.70(Predicted)
InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-4H,(H,11,12)
InChIKey: PXVQWJPOMIRXQL-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(Br)=C2)N=CC1=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P310-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.