2-Bromoacetophenone

Details

• Internal ID: ab4f5792-674b-4877-8fbd-b67b3bc1486c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-bromo-1-phenylethanone
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)CBr
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)CBr
• InChI: InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
• InChI Key: LIGACIXOYTUXAW-UHFFFAOYSA-N
• Popularity: 1,816 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇BrO
• Molecular Weight: 199.04 g/mol
• Exact Mass: 197.96803 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.50

Synonyms

• 70-11-1
• Phenacyl bromide
• 2-Bromo-1-phenylethanone
• Bromoacetophenone
• Ethanone, 2-bromo-1-phenyl-
• Bromomethyl phenyl ketone
• 2-Bromo-1-Phenylethan-1-One
• ALPHA-BROMOACETOPHENONE
• omega-Bromoacetophenone
• Acetophenone, 2-bromo-
• Stauffer 4644
• phenacylbromide
• 2-bromo-1-phenyl-ethanone
• Benzoylmethyl bromide
• omega-Bromacetophenone
• alpha-bromo-acetophenone
• .alpha.-Bromoacetophenone
• .omega.-Bromoacetophenone
• NSC 9807
• UN2645
• CCRIS 6892
• C8H7BrO
• .omega.-Bromacetophenone
• 1-phenyl-2-bromoethanone
• EINECS 200-724-9
• MFCD00000195
• CHEMBL102953
• DTXSID2049426
• UNII-754Y0U325I
• CHEBI:51846
• NSC-9807
• 754Y0U325I
• phenacylbromid
• 2bromoacetophenone
• bromo-acetophenone
• 2-bromacetophenon
• a-bromoacetophenone
• w-bromoacetophenone
• 2-bromo acetophenone
• 2-bromo-acetophenone
• 2-bromoaceto-phenone
• alpha-bromacetophenone
• alphabromo-acetophenone
• omega-bromo-acetophenone
• phenyl bromomethyl ketone
• 2-BROMACETOPHENONE
• 2-bromo-1 -phenylethanone
• 2-Bromoacetophenone, 98%
• SCHEMBL7621
• STAUFFER-4644
• Etanona, 2-bromo-1-fenil-
• 2-bromo-1-phenyl-1-ethanone
• BDBM7875
• DTXCID1029386
• NSC9807
• CS-D1425
• STR01109
• Halomethyl Phenyl Ketone deriv. 23
• Tox21_202941
• NA2645
• STK397322
• 1-BROMO-2-PHENYLETHAN-2-ONE
• AKOS000210403
• .OMEGA.-BROMOACETOPHENONE [MI]
• Phenacyl bromide [UN2645] [Poison]
• UN 2645
• UN-2645
• 2-Bromoacetophenone, analytical standard
• CAS-70-11-1
• NCGC00260487-01
• Phenacyl bromide [UN2645] [Poison]
• AC-22360
• PD136239
• LS-188087
• AM20041040
• B0535
• FT-0612073
• P1782
• A23180
• AC-907/25014200
• Diethyl3,5-di-tert-butyl-4-hydroxybenzylphosphate
• Q310709
• W-104568
• 2-Bromoacetophenone, for GC derivatization, >=99.0%
• InChI=1/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	5000 nM; 5000 nM; 5000 nM	IC50; IC50; IC50	PMID: 14561081; PMID: 21500862; PMID: 26562543

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.58%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.87%	94.62%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.42%	100.00%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 6259
• NPASS: NPC324624
• ChEMBL: CHEMBL102953