CAS 14731-14-7 5-(Bromoacetyl)-3-phenylisoxazole (HCID 2735532)

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Basic information

CAS: 14731-14-7
Standard SMILES: O=C(CBr)c1cc(-c2ccccc2)no1
InChIKey: XTBXGZOVSCTNEC-UHFFFAOYSA-N
Molecular formula: C11H8BrNO2
Average molar mass: 266.09 g/mol
Monoisotopic mass: 264.97384

Names & identifiers

Preferred name: 5-(Bromoacetyl)-3-phenylisoxazole
IUPAC: 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
English name: 5-(Bromoacetyl)-3-phenylisoxazole
Molecular formula: C11H8BrNO2
Molecular weight: 266.09

Names & synonyms

5-(Bromoacetyl)-3-phenylisoxazole14731-14-7DTXSID60370776RefChem:300251DTXCID703218102-bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one2-Bromo-1-(3-phenylisoxazol-5-yl)ethanone2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone2-Bromo-1-(3-Phenyl-1,2-Oxazol-5-Yl)Ethan-1-OneMFCD00173898Ethanone, 2-bromo-1-(3-phenyl-5-isoxazolyl)-2-Bromo-1-(3-phenyl-isoxazol-5-yl)-ethanone

Show more names

BUTTPARK 43\57-72TIMTEC-BB SBB0055905-Bromoacetyl-2-phenylisoxazole5-(Bromoacetyl)-3-phenylisoxazole 95%5-(BROMOACETYL)-3-PHENYLISOXAZOLE, 95+%2-Bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one, 95+%

5-bromoacetyl-3-phenylisoxazoleSCHEMBL1435521CHEMBL5290177XTBXGZOVSCTNEC-UHFFFAOYSA-NPAA73114SBB005590AKOS005203413DB-042879

Database identifiers

CAS: 14731-14-7

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 109 °C · 109 °C
Boiling point: 416.8 · 416.8±35.0 °C(Predicted)
Density: 1.516 · 1.516±0.06 g/cm3(Predicted)
pka: -4.87 · -4.87±0.50(Predicted)
form: crystalline powder
color: Light yellow
CAS DataBase Reference: 14731 · 14731-14-7(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 310 · P310-P260-P280
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.