4-(Bromomethyl)-1,2-dihydroquinolin-2-one

HCID 268296

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Substructure search Find similar structures

Basic information

CAS: 4876-10-2
Standard SMILES: O=c1cc(CBr)c2ccccc2[nH]1
InChIKey: BBAHJCUCNVVEQU-UHFFFAOYSA-N
Molecular formula: C10H8BrNO
Average molar mass: 238.08 g/mol
Monoisotopic mass: 236.97892598

Names & identifiers

Preferred name: 4-(Bromomethyl)-1,2-dihydroquinolin-2-one
IUPAC: 4-(bromomethyl)-1H-quinolin-2-one
English name: 4-Bromomethyl-1,2-dihydroquinoline-2-one
Molecular formula: C10H8BrNO
Molecular weight: 238.08

Names & synonyms

4-(bromomethyl)-1,2-dihydroquinolin-2-oneRefChem:515301679-473-64876-10-24-bromomethyl-1,2-dihydroquinoline-2-one4-(bromomethyl)quinolin-2(1h)-one4-(Bromomethyl)-2(1H)-quinolinone4-BROMOMETHYL-2(1H)-QUINOLINONE4-(bromomethyl)-1H-quinolin-2-one2(1H)-Quinolinone, 4-(bromomethyl)-4-Bromomethyl-1,2-Dihydroquinolin-2-OneMFCD03426152

Show more names

ST5431943ine-2-oneZINC01700618Rebamipide Impurity 134-BROMOMETHYLQUINOLINONE4-Bromomethyl Carbostyril4-Bromomethyl-2-quinolinol4-broMoMethyl-quinolin-2-one4-Bromomethyl-2(1H)-quinolone

4-Bromomethyl-1H-quinolin-2-one4-Bromomethyl Carbostryill2-HYDROXY-4-BROMO METHYL QUINOLINE4-(Bromomethyl)-2-quinolinone4-(bromomethyl)hydroquinolin-2-oneNSC1084554-bromomethylquinolinon4-bromomethylcarbostyril

Database identifiers

CAS: 4876-10-2
PubChem CID: 268296
DTXSID: DTXSID60296245
UNII: ADB74VHW4L
EC Number: 679-473-6
Nikkaji: J243.057F

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 255 · 255-258°C
Boiling point: 391.8 · 391.8±42.0 °C(Predicted)
Density: 1.542 · 1.542±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: 11.17 · 11.17±0.70(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C10H8BrNO/c11-6-7-5-10(13)12-9-4-2-1-3-8(7)9/h1-5H,6H2,(H,12,13)
InChIKey: BBAHJCUCNVVEQU-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(CBr)=CC1=O
CAS DataBase Reference: 4876 · 4876-10-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Warning
Hazard statements: 315 · H315-H319-H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-34
Safety Statements: 26 · 26-36/37/39-45
Hazard Note: Irritant
HazardClass: 8 · 8
HS Code: 29334900 · 29334900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (85.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (85.7%)

Safety data

hs_code: 29334900
risk_code: 36/37/38-34
Signal word: Warning
Symbol(GHS): GHS07,GHS05
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 8
Hazard statements: H315-H319-H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses4-Bromomethyl-2(1H)-quinolinone is a reagent used in the preparation of coumarins and 1-aza coumarins which has nti-microbial, anti-inflammatory, and analgesic activities.