4- (2-Chlorophenyl) butanenitrile

CAT: 0926-RDA55219-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-RDA55219-01Size:50 mg

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CAS Number

91552-19-1

MDL Number

MFCD06656681

Smiles

C1=CC=C (C (=C1) CCCC#N) Cl

Molecular Formula

C10H10ClN

Molecular Weight

179.64 g/mol

Controlled

Chemical Information

4-(2-Chlorophenyl)butanenitrile

CAS Number	91552-19-1
PubChem CID	53434513
IUPAC Name	4-(2-chlorophenyl)butanenitrile
Molecular Formula	C10H10ClN
Molecular Weight	179.64
XLogP	2.9
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	170

SMILES

C1=CC=C(C(=C1)CCCC#N)Cl

InChI

InChI=1S/C10H10ClN/c11-10-7-2-1-5-9(10)6-3-4-8-12/h1-2,5,7H,3-4,6H2

InChIKey

RVNYXSJZQZDABR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91552-19-1

CID: 53434513

Formula: C10H10ClN

MW: 179.64

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.64
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	179.0501770
Monoisotopic Mass	179.0501770
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
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
PBA06610-01	2- (4-Chlorophenyl) butanenitrile
GXB40524-01	3-[ (2-Chlorophenyl) amino]butanenitrile
AKB21303-01	4- (2-Methoxyethoxy) butanenitrile
CWB58672-01	4- (2-Phenylethoxy) butanenitrile
ZDA05781-01	2- (4-Bromophenyl) butanenitrile
DHA80932-01	4- (2-Bromophenyl) butanenitrile
HSB67227-01	4- (2,6-Difluorophenyl) butanenitrile
WKB65711-01	4- (2,3-Dimethylphenoxy) butanenitrile
IBA56384-01	4- (Propan-2-yloxy) butanenitrile
ICA77773-01	4- (Ethylsulfanyl) butanenitrile

Catalog	Name
OR29405	4-[4- (3-chlorophenyl) piperazino]butanenitrile
OR1037420-01	2- (4-Chlorophenyl) -4- (dimethylamino) -2- (2- (dimethylamino) ethyl) butanenitrile
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