4- (2-Phenylethoxy) butanenitrile

CAT: 0926-CWB58672-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-CWB58672-01Size:0.5 g

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CAS Number

1152586-72-5

MDL Number

MFCD10693565

Smiles

C1=CC=C (C=C1) CCOCCCC#N

Molecular Formula

C12H15NO

Molecular Weight

189.25 g/mol

Controlled

Chemical Information

4-(2-Phenylethoxy)butanenitrile

CAS Number	1152586-72-5
PubChem CID	43128157
IUPAC Name	4-(2-phenylethoxy)butanenitrile
Molecular Formula	C12H15NO
Molecular Weight	189.25
XLogP	2.1
Topological Polar Surface Area	33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	14
Formal Charge	0
Complexity	176

SMILES

C1=CC=C(C=C1)CCOCCCC#N

InChI

InChI=1S/C12H15NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8,10-11H2

InChIKey

JXEANTJARTVYBO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1152586-72-5

CID: 43128157

Formula: C12H15NO

MW: 189.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	189.25
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	189.115364102
Monoisotopic Mass	189.115364102
Topological Polar Surface Area	33 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	176
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
AKB21303-01	4- (2-Methoxyethoxy) butanenitrile
RDA55219-01	4- (2-Chlorophenyl) butanenitrile
PBA06610-01	2- (4-Chlorophenyl) butanenitrile
ZDA05781-01	2- (4-Bromophenyl) butanenitrile
DHA80932-01	4- (2-Bromophenyl) butanenitrile
ECA90000-01	4- (2-Phenylethoxy) phenol
IKB54714-01	4- (2-Phenylethoxy) piperidine
HSB67227-01	4- (2,6-Difluorophenyl) butanenitrile
IBA56384-01	4- (Propan-2-yloxy) butanenitrile
WKB65711-01	4- (2,3-Dimethylphenoxy) butanenitrile

Catalog	Name
OR1047380-01	2- (Benzylamino) butanenitrile
sc-347616	4- (2-bromophenoxy) butanenitrile
OR322886	4- (2-Hydroxyethylamino) butanenitrile
AR-B05734-01	Brivaracetam 2-butanenitrile Impurity
OR1047071-01	2-Methyl-2- (methylamino) butanenitrile
RG-H250435-01	2-hydroxy-4- (methylthio) butanenitrile
RG-A262948-01	2- (3,4-Dimethoxyphenyl) Butanenitrile
OR94321	3-Oxo-2- (pyridin-2-yl) butanenitrile
OR1056238-01	4- (2-Bromopyridin-4-yl) butanenitrile
429035-01	4- (4-Bromo-2-fluorophenyl) butanenitrile