CAS 6221-13-2 2-Bromo-1-(pyridin-4-yl)ethanone (HCID 407031)

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Basic information

CAS: 6221-13-2
Standard SMILES: O=C(CBr)c1ccncc1
InChIKey: NAFCUKZZHZYPKB-UHFFFAOYSA-N
Molecular formula: C7H6BrNO
Average molar mass: 200.03 g/mol
Monoisotopic mass: 198.96328

Names & identifiers

Preferred name: 2-Bromo-1-(pyridin-4-yl)ethanone
IUPAC: 2-bromo-1-pyridin-4-ylethanone
English name: 2-Bromo-1-pyridin-4-ylethanone
Molecular formula: C7H6BrNO
Molecular weight: 200.03

Names & synonyms

6221-13-22-bromo-1-(pyridin-4-yl)ethanoneDTXSID30328148RefChem:256876DTXCID402792582-bromo-1-pyridin-4-ylethanone2-bromo-1-(4-pyridyl)ethanone2-bromo-1-(pyridin-4-yl)ethan-1-one2-bromo-1-pyridin-4-yl-ethanone4-(bromoacetyl)pyridineEthanone, 2-bromo-1-(4-pyridinyl)-MFCD06253791

Show more names

Ketone, broMoMethyl pyridin-4-yl

4-bromoacetylpyridine4-bromoacetyl pyridineSCHEMBL845722-bromo-1-pyrid-4-ylethanoneCHEMBL232633NAFCUKZZHZYPKB-UHFFFAOYSA-N2-Bromo-1-(4-pyridyl)-1-ethanoneAKOS002663347

Database identifiers

CAS: 6221-13-2
PubChem CID: 407031
DTXSID: DTXSID30328148
ChEMBL: CHEMBL232633
Nikkaji: J1.494.800G

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 121

Physicochemical properties

Melting point: 185 · 185-190 °C (decomp)
Boiling point: 268.3 · 268.3±15.0 °C(Predicted)
Density: 1.57 · 1.570±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 2.56 · 2.56±0.10(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H290
Precautionary statements: 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314-H290
Precautionary statements: P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405