4-hex-1-ynylbenzonitrile

CAT: 0127-OR25720Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

175203-91-5

MDL Number

MFCD00276594

Smiles

CCCCC#Cc1ccc (cc1) C#N

Chemical Information

4-Hex-1-ynylbenzonitrile

CAS Number	175203-91-5
PubChem CID	2779360
IUPAC Name	4-hex-1-ynylbenzonitrile
Molecular Formula	C13H13N
Molecular Weight	183.25
XLogP	3.9
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	261

SMILES

CCCCC#CC1=CC=C(C=C1)C#N

InChI

InChI=1S/C13H13N/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-10H,2-4H2,1H3

InChIKey

BUHLQBAAYDTBOA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 175203-91-5

CID: 2779360

Formula: C13H13N

MW: 183.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	183.25
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	183.104799419
Monoisotopic Mass	183.104799419
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	261
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
OR25718	4-oct-1-ynylbenzonitrile
OR25719	4-hex-1-ynylbenzaldehyde
OR22069	4- (Hex-1-yl) aniline
OR111632	(4-Hex-1-ynylphenyl) methanol
OR7224-01	4- (Hex-1-yl) benzeneboronic acid
OR0201	4- (Hex-1-yl) phenylhydrazine hydrochloride
OR21925-01	1-Bromo-4- (hex-1-yl) benzene
OR0049-01	Hex-1-yne
OR1060633-01	Hex-4-ynoic acid
OR60122-01	Hex-4-enoic acid

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