1-phenylcyclopentanecarbonitrile

CAT: 0127-OR28992-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR28992-01Size:5 g

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CAS Number

77-57-6

MDL Number

MFCD00001358

Purity

98%

Smiles

N#CC1(CCCC1)c2ccccc2

Chemical Information

1-Phenylcyclopentanecarbonitrile

CAS Number	77-57-6
PubChem CID	66168
IUPAC Name	1-phenylcyclopentane-1-carbonitrile
Molecular Formula	C12H13N
Molecular Weight	171.24
XLogP	3
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	211

SMILES

C1CCC(C1)(C#N)C2=CC=CC=C2

InChI

InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

InChIKey

GDXMFFGTPGAGGX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 77-57-6

CID: 66168

Formula: C12H13N

MW: 171.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	171.24
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	171.104799419
Monoisotopic Mass	171.104799419
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	211
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
BUP12620-01	1,1,1,1-Kestohexaose
OR312388	1-Phenylbicyclo[1.1.1]pentane
OR300179	1-Isothiocyanatobicyclo[1.1.1]pentane
OR300174	1-Isocyanatobicyclo[1.1.1]pentane
PC7819M-01	1,1,1-Trifluoropropane
OR1044052-01	1,1,1-Trimethoxypropane
OR305626	1,1,1-Triphenylsilanamine
PC2909	1,1,1-Trifluorobutane
OR16079-01	1,1,1-Trichloroacetone
PC01657-01	1,1,1-Trifluorohexane

Catalog	Name
AAA07757	1-Phenylcyclopentanecarbonitrile
AR-P30780-01	Pentoxyverine Impurity 7 (1-Phenylcyclopentanecarbonitrile)
412589	(1R,3S) -3-Hydroxy-1-phenylcyclopentanecarbonitrile
OF59775-01	1,1,1,1,1-Kestoheptaose
N2864-5.1	1,1,1,1-Kestohexaose
112040	1,1,1,1-Kestohexose
410417-01	1,1,1-Trichloromethanesulfonic Acid 1,1'-Anhydride
IFA69273-01	1-Iodobicyclo[1.1.1]pentane
GTR19217879-01	AMPK-α1β1γ1 activator 1