1-(2-Bromopyridin-4-yl)ethan-1-one

HCID 15091013

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Basic information

CAS: 864674-02-2
Standard SMILES: CC(=O)c1ccnc(Br)c1
InChIKey: OCOXYYMZTJBJJN-UHFFFAOYSA-N
Molecular formula: C7H6BrNO
Average molar mass: 200.03 g/mol
Monoisotopic mass: 198.96327591

Names & identifiers

Preferred name: 1-(2-Bromopyridin-4-yl)ethan-1-one
IUPAC: 1-(2-bromo-4-pyridinyl)ethanone
English name: 2-BROMO-4-ACETYL PYRIDINE
Molecular formula: C7H6BrNO
Molecular weight: 200.03

Names & synonyms

864674-02-21-(2-BROMOPYRIDIN-4-YL)ETHAN-1-ONEDTXSID50568064RefChem:223279DTXCID60518838826-458-91-(2-Bromopyridin-4-yl)ethanone4-Acetyl-2-bromopyridine2-BROMO-4-ACETYL PYRIDINEMFCD073678761-(2-BROMO-PYRIDIN-4-YL)-ETHANONE1-(2-Bromo-4-pyridyl)ethanone

Show more names

Ethanone, 1-(2-bromo-4-pyridinyl)-1-(2-Bromo-4-pyridinyl)ethanoneSCHEMBL220172SCHEMBL30595888OCOXYYMZTJBJJN-UHFFFAOYSA-N1-(2-bromopyridin-4-yl)-ethanonePJB67402AKOS015966228

Database identifiers

CAS: 864674-02-2
PubChem CID: 15091013
DTXSID: DTXSID50568064
EC Number: 826-458-9
Nikkaji: J432.976G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 291.3 · 291.3±25.0 °C(Predicted)
Density: 1.534 · 1.534±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.91 · -0.91±0.10(Predicted)
Appearance: Off-white to light brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.