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(4-Bromophenyl) acetone

CAT: 0926-FB68051-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FB68051-01Size:5 g
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CAS Number
6186-22-7
Synonyms
1- (4-Bromophenyl) propan-2-one
MDL Number
MFCD00210401
Smiles
CC (=O) CC1=CC=C (C=C1) Br
Molecular Formula
C9H9BrO
Molecular Weight
213.07 g/mol
Controlled
Yes

Chemical Information

1-(4-Bromophenyl)propan-2-one
CAS Number6186-22-7
PubChem CID736332
IUPAC Name1-(4-bromophenyl)propan-2-one
Molecular FormulaC9H9BrO
Molecular Weight213.07
XLogP2.2
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity136
SMILES
CC(=O)CC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H9BrO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
InChIKey
CFMMTXJMIJRUSH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-Bromophenyl)propan-2-one
CAS: 6186-22-7
CID: 736332
Formula: C9H9BrO
MW: 213.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight213.07
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass211.98368
Monoisotopic Mass211.98368
Topological Polar Surface Area17.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity136
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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