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1- (2-Bromophenyl) butan-2-one

CAT: 0926-EXB88216-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-EXB88216-01Size:50 mg
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CAS Number
1179882-16-6
MDL Number
MFCD12153368
Smiles
CCC (=O) CC1=CC=CC=C1Br
Molecular Formula
C10H11BrO
Molecular Weight
227.1 g/mol
Controlled
No

Chemical Information

1-(2-Bromophenyl)butan-2-one
CAS Number1179882-16-6
PubChem CID54595413
IUPAC Name1-(2-bromophenyl)butan-2-one
Molecular FormulaC10H11BrO
Molecular Weight227.10
XLogP2.7
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity156
SMILES
CCC(=O)CC1=CC=CC=C1Br
InChI
InChI=1S/C10H11BrO/c1-2-9(12)7-8-5-3-4-6-10(8)11/h3-6H,2,7H2,1H3
InChIKey
GZFBBTAOKUFHLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Bromophenyl)butan-2-one
CAS: 1179882-16-6
CID: 54595413
Formula: C10H11BrO
MW: 227.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight227.10
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass225.99933
Monoisotopic Mass225.99933
Topological Polar Surface Area17.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity156
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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