Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate

HCID 2736373

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Basic information

CAS: 104776-74-1
Standard SMILES: CCOC(=O)c1cc(C(=O)CBr)on1
InChIKey: GUYZRQOTADGHII-UHFFFAOYSA-N
Molecular formula: C8H8BrNO4
Average molar mass: 262.06 g/mol
Monoisotopic mass: 260.96366984

Names & identifiers

Preferred name: Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate
IUPAC: ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
English name: ETHYL 5-(2-BROMOACETYL)ISOXAZOLE-3-CARBOXYLATE
Molecular formula: C8H8BrNO4
Molecular weight: 262.06

Names & synonyms

ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate104776-74-1DTXSID10371314RefChem:344142DTXCID30322348672-856-9Ethyl 5-(bromoacetyl)isoxazole-3-carboxylateMFCD00173773ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylateEthyl 5-(bromoacetyl)-1,2-oxazole-3-carboxylate5-(Bromoacetyl)-3-(ethoxycarbonyl)isoxazoleSCHEMBL1535177

Show more names

BUTTPARK 33\06-025-(2-bromo-1-oxoethyl)-4-ethyl-3-isoxazolecarboxylate3-Isoxazolecarboxylic acid, 5-(2-bromoacetyl)-, ethyl esterEthyl 5-(bromoacetyl)-1,2-oxazole-3-carboxylate, 5-(Bromoacetyl)-3-(ethoxycarbonyl)isoxazole

GUYZRQOTADGHII-UHFFFAOYSA-NALBB-030441SBB051676AKOS015836062PS-9907SY504053CS-0059247H45244

Database identifiers

CAS: 104776-74-1
PubChem CID: 2736373
DTXSID: DTXSID10371314
EC Number: 672-856-9

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 69.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 233

Physicochemical properties

Melting point: 71 °C · 71 °C
Boiling point: 374.2 · 374.2±32.0 °C(Predicted)
Density: 1.592 · 1.592±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: crystals
pka: -7.72 · -7.72±0.50(Predicted)
color: White
CAS DataBase Reference: 104776 · 104776-74-1
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H318-H332-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, 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 3 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 (33.3%)

Safety data

hs_code: 2934999090
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302-H312-H315-H318-H332-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501