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1-Cyclopropyl-2-phenylethanone

CAT: 0127-OR1068927-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1068927-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14113-94-1
MDL Number
MFCD11934440
Purity
97%
Smiles
O=C(C1CC1)CC2=CC=CC=C2

Chemical Information

1-Cyclopropyl-2-phenylethan-1-one
CAS Number14113-94-1
PubChem CID549679
IUPAC Name1-cyclopropyl-2-phenylethanone
Molecular FormulaC11H12O
Molecular Weight160.21
XLogP1.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity164
SMILES
C1CC1C(=O)CC2=CC=CC=C2
InChI
InChI=1S/C11H12O/c12-11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
RXZJHESCHPMWEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Cyclopropyl-2-phenylethan-1-one
CAS: 14113-94-1
CID: 549679
Formula: C11H12O
MW: 160.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.21
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass160.088815002
Monoisotopic Mass160.088815002
Topological Polar Surface Area17.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity164
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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