CAS 23489-36-3 1-(1-Benzofuran-2-Yl)-2-Bromoethan-1-One (HCID 2735451)

Substructure search Find similar structures

Basic information

CAS: 23489-36-3
Standard SMILES: O=C(CBr)c1cc2ccccc2o1
InChIKey: NVRNCBWTEDOAQA-UHFFFAOYSA-N
Molecular formula: C10H7BrO2
Average molar mass: 239.06 g/mol
Monoisotopic mass: 237.96294156

Names & identifiers

Preferred name: 1-(1-Benzofuran-2-Yl)-2-Bromoethan-1-One
IUPAC: 1-(1-benzofuran-2-yl)-2-bromoethanone
English name: 1-(1-Benzofuran-2-yl)-2-bromoethan-1-one
Molecular formula: C10H7BrO2
Molecular weight: 239.07

Names & synonyms

23489-36-31-(1-Benzofuran-2-Yl)-2-Bromoethan-1-OneDTXSID90370729RefChem:222382DTXCID60321763686-923-51-(benzofuran-2-yl)-2-bromoethanone1-(1-benzofuran-2-yl)-2-bromoethanone2-(2-bromoacetyl)benzofuran2-(Bromoacetyl)benzofuranEthanone, 1-(2-benzofuranyl)-2-bromo-MFCD00176644

Show more names

Entecavir-13C2AKOS BBS-000040782-(Bromoacetyl)benzo[b]fu2-(Bromoacetyl)benzofuran 97%2-(2-Bromoacetyl)benzo[b]furan2-(Bromoacetyl)benzo[b]furan90%2-(Bromoacetyl)benzo[b]furan 90%

1-Benzofuran-2-yl-2-bromo-ethanone2-(BROMOACETYL)BENZO[B]FURAN2-bromoacetylbenzofuranAKOS000115680EN300-01885D73269F8889-92341-benzo[d]furan-2-yl-2-bromoethan-1-one

Database identifiers

CAS: 23489-36-3
PubChem CID: 2735451
DTXSID: DTXSID90370729
EC Number

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 30.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 89 °C · 89 °C
Boiling point: 306.8 · 306.8±17.0 °C(Predicted)
Density: 1.582 · 1.582±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
InChI: 1S/C10H7BrO2/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10/h1-5H,6H2
InChIKey: NVRNCBWTEDOAQA-UHFFFAOYSA-N
SMILES: BrCC(=O)c1cc2ccccc2o1
CAS DataBase Reference: 23489 · 23489-36-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 260 · P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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 CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 2
ridadr: 3261
hs_code: 29329990
risk_code: 34-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H302-H314
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant for:Eschenmoser coupling reactionPreparation of β-oxo sulfones as substrates for stereoselective Michael addition/cross-benzoin cascade reactionsPreparation of thienylpyrazole-based thiazoles and pyrazolines as antimicrobial, antioxidant, anti-inflammatory, and analgesic agentsPreparation of isatin-(benzofuryl-thiazolyl)-hydrazones by cyclocondensation with isatin-thiosemicarbazones under microwave irradiation as antimicrobial agentsSynthesis of 2-naphthyl ethers as a protective agent against DNA damage induced by bleomycin-ironAsymmetric synthesis of β-dialkylamino alcohols by Ru-catalyzed transfer hydrogenation of α-dialkylamino ketones