2-Pentanoylbenzonitrile

CAT: 0127-OR1063415-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1063415-01Size:50 mg

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CAS Number

79784-55-7

Purity

98%

Smiles

CCCCC(C1=CC=CC=C1C#N)=O

Chemical Information

2-Pentanoylbenzonitrile

CAS Number	79784-55-7
PubChem CID	21838948
IUPAC Name	2-pentanoylbenzonitrile
Molecular Formula	C12H13NO
Molecular Weight	187.24
XLogP	2.7
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	238

SMILES

CCCCC(=O)C1=CC=CC=C1C#N

InChI

InChI=1S/C12H13NO/c1-2-3-8-12(14)11-7-5-4-6-10(11)9-13/h4-7H,2-3,8H2,1H3

InChIKey

KOCQQHNRFHEVLD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79784-55-7

CID: 21838948

Formula: C12H13NO

MW: 187.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	187.24
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	187.099714038
Monoisotopic Mass	187.099714038
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	238
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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