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Tulobuterol Impurity 8

CAT: 1299-RM-T120208-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T120208-01Size:10 mg
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CAS Number
70-11-1
Synonyms
2-bromo-1-phenylethanone
Molecular Formula
C8H7BrO
Molecular Weight
199.04
Target Alternative Name
Tulobuterol
Product Name Synonym
2-bromo-1-phenylethanone

Chemical Information

Phenacyl bromide

Phenacyl bromide is an alpha-bromoketone that is acetophenone substituted by a bromo group at position 2. It has a role as a metabolite. It is a member of acetophenones and an alpha-bromoketone.

CAS Number70-11-1
PubChem CID6259
IUPAC Name2-bromo-1-phenylethanone
Molecular FormulaC8H7BrO
Molecular Weight199.04
XLogP2.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity116
SMILES
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
InChIKey
LIGACIXOYTUXAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenacyl bromide
CAS: 70-11-1
CID: 6259
Formula: C8H7BrO
MW: 199.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight199.04
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass197.96803
Monoisotopic Mass197.96803
Topological Polar Surface Area17.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity116
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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