3-(Bromomethyl)-1,2-dihydroquinoxalin-2-one

HCID 286254

Notes Reactions

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Basic information

CAS: 62235-61-4
Standard SMILES: O=c1[nH]c2ccccc2nc1CBr
InChIKey: SOTAKCFOTFCVSS-UHFFFAOYSA-N
Molecular formula: C9H7BrN2O
Average molar mass: 239.07 g/mol
Monoisotopic mass: 237.97417494

Names & identifiers

Preferred name: 3-(Bromomethyl)-1,2-dihydroquinoxalin-2-one
IUPAC: 3-(bromomethyl)-1H-quinoxalin-2-one
English name: 3-(BROMOMETHYL)QUINOXALIN-2(1H)-ONE
Molecular formula: C9H7BrN2O
Molecular weight: 239.07

Names & synonyms

3-(bromomethyl)-1,2-dihydroquinoxalin-2-oneRefChem:494360624-084-962235-61-43-Bromomethylquinoxalin-2-one3-(Bromomethyl)-2-quinoxalinol3-(bromomethyl)-1H-quinoxalin-2-one3-(bromomethyl)quinoxalin-2-olNSC144168NSC 1441682(1H)-Quinoxalinone, 3-(bromomethyl)-3-(bromomethyl)hydroquinoxalin-2-one

Show more names

3-Bromomethyl-1H-quinoxalin-2-one3-Bromomethyl-2(1H)-quinoxalinone3-(BROMOMETHYL)QUINOXALIN-2(1H)-ONE3-(Bromomethyl)quinoxalin-2(1H)-one97%3-(Bromo methyl ) Quinoxiline (1 H) - one

3-(Bromomethyl)quinoxaline-2(1H)-oneSCHEMBL681084SCHEMBL1161820CHEMBL1973412DTXSID702112873-bromo methyl-2(1H)quinoxalinoneSBB0549763-(bromomethyl)-2(1h)-quinoxalinone

Database identifiers

CAS: 62235-61-4
PubChem CID: 286254
DTXSID: DTXSID70211287
ChEMBL: CHEMBL1973412
EC Number: 624-084-9
Nikkaji: J721.658K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 252

Physicochemical properties

Melting point: 202 °C · 202 °C (dec.)(lit.)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
CAS DataBase Reference: 62235 · 62235-61-4(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Warning
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 1759 · UN1759
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (11.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, 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 CategoriesSkin Corr. 1B (11.4%)

Safety data

wgk: 3
ridadr: UN1759
hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS05
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3-(Bromomethyl)Quinoxalin-2(1h)-One is used in preparation of benzoxazinone derivatives as GlyT1 inhibitors useful in the treatment of GlyT1 mediated disorders.