2- (3,3-Diethoxypropoxy) benzonitrile

CAT: 0926-UFC04134-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-UFC04134-01Size:100 mg

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CAS Number

1394041-34-9

MDL Number

MFCD18598400

Smiles

CCOC (CCOC1=CC=CC=C1C#N) OCC

Molecular Formula

C14H19NO3

Molecular Weight

249.3 g/mol

Controlled

Chemical Information

Benzonitrile, 2-(3,3-diethoxypropoxy)-

CAS Number	1394041-34-9
PubChem CID	63629981
IUPAC Name	2-(3,3-diethoxypropoxy)benzonitrile
Molecular Formula	C14H19NO3
Molecular Weight	249.30
XLogP	2.6
Topological Polar Surface Area	51.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	18
Formal Charge	0
Complexity	255

SMILES

CCOC(CCOC1=CC=CC=C1C#N)OCC

InChI

InChI=1S/C14H19NO3/c1-3-16-14(17-4-2)9-10-18-13-8-6-5-7-12(13)11-15/h5-8,14H,3-4,9-10H2,1-2H3

InChIKey

OHGWLFFPNWMQRU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1394041-34-9

CID: 63629981

Formula: C14H19NO3

MW: 249.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	249.30
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	249.13649347
Monoisotopic Mass	249.13649347
Topological Polar Surface Area	51.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	255
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
UFC04176-01	3- (3,3-Diethoxypropoxy) benzonitrile
UFC04022-01	4- (3,3-Diethoxypropoxy) benzonitrile
UFC04087-01	1- (3,3-Diethoxypropoxy) -2-fluorobenzene
UFC04280-01	1- (3,3-Diethoxypropoxy) -4-fluorobenzene
UFC04248-01	1- (3,3-Diethoxypropoxy) -3-fluorobenzene
KIA96361	3- (2-bromoethoxy) benzonitrile
SMB28239-01	3- (2-Bromoethyl) benzonitrile
YDD47850-01	3- (2-Fluoroacetyl) benzonitrile
IDA11250-01	3- (2-Hydroxyacetyl) benzonitrile
FNA94269-01	3- (2-Aminophenoxy) benzonitrile

Catalog	Name
422679-01	3- (3-Methoxyphenyl) benzonitrile
sc-225860	3- (3-Hydroxyphenyl) benzonitrile
sc-344306	3- (3-formylphenoxymethyl) benzonitrile
OR1098522	3- (3-Methoxybenzoyl) benzonitrile
OR1083317-01	3- (3-Methylbenzoyl) benzonitrile
OR1083230-01	3- (3-Chlorobenzoyl) benzonitrile
sc-298760A	3- (3-Piperidinyloxy) benzonitrile
OR951031-01	3- (3-Aminopropoxy) benzonitrile
PC100621-01	3- (3-Fluorophenoxy) benzonitrile
422668-01	3- (3-Fluorophenyl) benzonitrile