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w-Bromo-4-Hydroxyacetophenone structure
w-Bromo-4-Hydroxyacetophenone structure

w-Bromo-4-Hydroxyacetophenone

Iupac Name:2-bromo-1-(4-hydroxyphenyl)propan-1-one
CAS No.: 53946-87-5
Molecular Weight:230.0785
Modify Date.: 2022-11-25 09:49
1. Names and Identifiers
1.1 Name
w-Bromo-4-Hydroxyacetophenone
1.2 Synonyms

1-Propanone, 2-bromo-1-(4-hydroxyphenyl)- 2-Brom-1-(4-hydroxy-phenyl)-propan-1-on 2-bromanyl-1-(4-hydroxyphenyl)propan-1-one 2-bromo-(4'-hydroxyphenyl)-propan-1-one 2-bromo-1-(4-hydroxyphenyl)-1-propanone 2-bromo-1-(4-hydroxy-phenyl)-propan-1-one 2-Bromo-1-(4-hydroxyphenyl)propan-1-one 2-bromo-1-(4'-hydroxyphenyl)propanone 2-BROMO-4'-HYDROXY PHENYL ACETONE 2-bromo-4'-hydroxypropiophenone 2-bromo-4-hydroxypropiophenone OMEGA-BROMO-4-HYDROXYACETOPHENONE

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1.3 CAS No.
53946-87-5
1.4 CID
12613163
1.5 Molecular Formula
C9H9BrO2 (isomer)
1.6 Inchi
InChI=1S/C9H9BrO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,11H,1H3
1.7 InChIkey
QQFSREJMXIMHQJ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C(=O)C1=CC=C(C=C1)O)Br
1.9 Isomers Smiles
CC(C(=O)C1=CC=C(C=C1)O)Br
2. Properties
2.1 Density
1.532
2.1 Boiling point
339.3°C at 760 mmHg
2.1 Refractive index
1.59
2.1 Flash Point
159°C
2.1 Precise Quality
227.97900
2.1 PSA
37.30000
2.1 logP
2.35830
2.1 StorageTemp
Inert atmosphere,2-8°C
4. Precursor and Product
5. Computational chemical data
  • Molecular Weight: 230.0785g/mol
  • Molecular Formula: C9H9BrO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.4
  • Exact Mass: 227.97859
  • Monoisotopic Mass: 227.97859
  • Complexity: 162
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABzASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCOgoJjKCFRKAcQAkwBEImZeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
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7. Realated Product Infomation