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3-Bromovalerophenone

CAT: 0127-OR1079669-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1079669-01Size:5 g
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CAS Number
174496-36-7
Synonyms
1- (3-Bromophenyl) -1-pentanone
Purity
≥95%
Smiles
CCCCC (=O) C1=CC=CC (Br) =C1

Chemical Information

1-(3-Bromophenyl)pentan-1-one
CAS Number174496-36-7
PubChem CID18417712
IUPAC Name1-(3-bromophenyl)pentan-1-one
Molecular FormulaC11H13BrO
Molecular Weight241.12
XLogP3.7
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity167
SMILES
CCCCC(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C11H13BrO/c1-2-3-7-11(13)9-5-4-6-10(12)8-9/h4-6,8H,2-3,7H2,1H3
InChIKey
QRPXLSDPOZQSKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-Bromophenyl)pentan-1-one
CAS: 174496-36-7
CID: 18417712
Formula: C11H13BrO
MW: 241.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight241.12
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass240.01498
Monoisotopic Mass240.01498
Topological Polar Surface Area17.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity167
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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