1- (2-Phenylethynyl) cycloheptanol

CAT: 0127-OR1077174-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1077174-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

72946-37-3

Purity

98%

Smiles

OC1 (CCCCCC1) C#CC2=CC=CC=C2

Chemical Information

1-(2-Phenylethynyl)cycloheptanol

CAS Number	72946-37-3
PubChem CID	3506119
IUPAC Name	1-(2-phenylethynyl)cycloheptan-1-ol
Molecular Formula	C15H18O
Molecular Weight	214.30
XLogP	3.6
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	266

SMILES

C1CCCC(CC1)(C#CC2=CC=CC=C2)O

InChI

InChI=1S/C15H18O/c16-15(11-6-1-2-7-12-15)13-10-14-8-4-3-5-9-14/h3-5,8-9,16H,1-2,6-7,11-12H2

InChIKey

LJDCCILAXXFCAW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72946-37-3

CID: 3506119

Formula: C15H18O

MW: 214.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	214.30
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	214.135765193
Monoisotopic Mass	214.135765193
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	266
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
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PC1025565-01	1- (2,5-difluorophenyl) cycloheptanol
OR938662-01	1- (Aminomethyl) -cycloheptanol
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PC1011651-01	1- (5-bromo-2-fluorophenyl) cycloheptanol

Catalog	Name
sc-296568A	Trans-2-amino-cycloheptanol
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sc-334280	(1R,2R) -2- (dimethylamino) cycloheptanol
C989568	Cycloheptanol
C29890-01	Cycloheptanol 97%
GTR19254195-01	2- (phenylethynyl) aniline
sc-321872	2-Phenylethynyl-phenylamine
VBA73295-01	1- (Aminomethyl) cycloheptanol
M28450-01	3- (2-phenylethynyl) pyridine
TRC-P400070-500MG	1-(2-Phenylethynyl)cyclohexanamine