6-Bromo-2H-1,4-benzoxazin-3(4H)-one

HCID 16218142CAS 24036-52-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1COc2ccc(Br)cc2N1
InChIKey: UQCFMEFQBSYDHY-UHFFFAOYSA-N
Molecular formula: C8H6BrNO2
Average molar mass: 228.04 g/mol
Monoisotopic mass: 226.95819053

Names & identifiers

Preferred name: 6-Bromo-2H-1,4-benzoxazin-3(4H)-one
IUPAC: 6-bromo-4H-1,4-benzoxazin-3-one
English name: 6-Bromo-2H-1,4-benzoxazin-3(4H)-one
Molecular formula: C8H6BrNO2
Molecular weight: 228.04

Names & synonyms

6-Bromo-2H-1,4-benzoxazin-3(4H)-one24036-52-0DTXSID80584777RefChem:307465DTXCID80535542627-990-26-bromo-2H-benzo[b][1,4]oxazin-3(4H)-one6-bromo-4H-1,4-benzoxazin-3-one6-Bromo-3-oxo-4H-benzo[1,4]oxazineMFCD004611736-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one6-BROMO-4H-BENZO[1,4]OXAZIN-3-ONE

Show more names

2H-1,4-Benzoxazin-3(4H)-one, 6-bromo-6-BROMO-(2H)-1,4-BENZOXAZINE-3(4H)-ONEJR-8231, 6-Bromo-2H-[1,4]benzoxazin-3(4H)-one, 97%

SCHEMBL299079AKOS005198604CS-W013002FS-2439AC-23214SY007660EN300-266046-Bromo-1,4-benzoxazin-3-one

Database identifiers

CAS: 24036-52-0
PubChem CID: 16218142
DTXSID: DTXSID80584777
EC Number: 627-990-2

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 220 · 220-225 °C
Boiling point: 376.8 · 376.8±42.0 °C(Predicted)
Density: 1.676 · 1.676
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO, Methanol
form: Solid
pka: 11.89 · 11.89±0.20(Predicted)
color: Light Brown
InChI: InChI=1S/C8H6BrNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKey: UQCFMEFQBSYDHY-UHFFFAOYSA-N
SMILES: O1C2=CC=C(Br)C=C2NC(=O)C1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 2 · 2
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.6%): 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)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
hs_code: 2934999090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesBuilding block used in the construction of pyrimidinyl substituted benzoxazinones, small molecule rennin inhibitors.

Uses6-Bromo-2H-1,4-benzoxazin-3(4H)-one is used in the synthesis of substituted benzoxazinones; selective 5-HT6 antagonists used for treating central nervous system diseases and gastrointestinal tract disorders.