CAS 84102-69-2 Ethyl (5-bromobenzofuran)-2-carboxylate (HCID 735184)

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Basic information

CAS: 84102-69-2
Standard SMILES: CCOC(=O)c1cc2cc(Br)ccc2o1
InChIKey: XLJWAHXKBCDQNP-UHFFFAOYSA-N
Molecular formula: C11H9BrO3
Average molar mass: 269.09 g/mol
Monoisotopic mass: 267.97350625

Names & identifiers

Preferred name: Ethyl (5-bromobenzofuran)-2-carboxylate
IUPAC: ethyl 5-bromo-1-benzofuran-2-carboxylate
English name: ETHYL(5-BROMOBENZOFURAN)-2-CARBOXYLATE
Molecular formula: C11H9BrO3
Molecular weight: 269.09

Names & synonyms

ethyl (5-bromobenzofuran)-2-carboxylateRefChem:593130640-889-8Ethyl 5-bromobenzofuran-2-carboxylate84102-69-2ethyl 5-bromo-1-benzofuran-2-carboxylateEthyl(5-bromobenzofuran)-2-carboxylateMFCD02667598SCHEMBL2084419DTXSID303527465-Bromo-benzofuran-2-carboxylic acid ethyl esterEthyl 5-bromo-benzofuran-2-carboxylate

Show more names

AURORA 225315-broMobenzofuran-2-carboxylate5-bromo-1-benzofuran-2-carboxyLEthyl(5-bromobenzofurane)-2-carboxylateETHYL-5-BROMO-BENZENZOFURAN-2-CARBOXYLATE

F3099-58155-Bromo-2-(ethoxycarbonyl)-1-benzofuranEthyl 5-bromobenzo[b]furan-2-carboxylateFT-0641941SCHEMBL30427013XLJWAHXKBCDQNP-UHFFFAOYSA-NSTL477789XH0867

Database identifiers

CAS: 84102-69-2
PubChem CID: 735184
DTXSID: DTXSID30352746
EC Number: 640-889-8

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 39.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 60 · 60-62°
Boiling point: 328.3 · 328.3±22.0 °C(Predicted)
Density: 1.52 · 1.520±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
InChI: InChI=1S/C11H9BrO3/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
InChIKey: XLJWAHXKBCDQNP-UHFFFAOYSA-N
SMILES: O1C2=CC=C(Br)C=C2C=C1C(OCC)=O
CAS DataBase Reference: 84102 · 84102-69-2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 280 · P280-P301+P312-P304+P340
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.