1-Benzosuberone

CAT: 0127-OR911576-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR911576-01Size:1 g

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CAS Number

826-73-3

MDL Number

MFCD00004144

Purity

97%

Smiles

O=C1CCCCc2ccccc12

Chemical Information

Benzosuberone

structure in first source

CAS Number	826-73-3
PubChem CID	70003
IUPAC Name	6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Molecular Formula	C11H12O
Molecular Weight	160.21
XLogP	2.6
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	174

SMILES

C1CCC(=O)C2=CC=CC=C2C1

InChI

InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2

InChIKey

KWHUHTFXMNQHAA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 826-73-3

CID: 70003

Formula: C11H12O

MW: 160.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.21
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	160.088815002
Monoisotopic Mass	160.088815002
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	174
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
BUP12620-01	1,1,1,1-Kestohexaose
OR312388	1-Phenylbicyclo[1.1.1]pentane
OR300179	1-Isothiocyanatobicyclo[1.1.1]pentane
OR300174	1-Isocyanatobicyclo[1.1.1]pentane
OR1044052-01	1,1,1-Trimethoxypropane
PC2909	1,1,1-Trifluorobutane
PC7819M-01	1,1,1-Trifluoropropane
OR305626	1,1,1-Triphenylsilanamine
OR16079-01	1,1,1-Trichloroacetone
PC01657-01	1,1,1-Trifluorohexane

Catalog	Name
AAA82673	1-Benzosuberone
B03920-01	1-Benzosuberone 99%
sc-227129	8-Fluoro-1-benzosuberone
OF59775-01	1,1,1,1,1-Kestoheptaose
N2864-5.1	1,1,1,1-Kestohexaose
112040	1,1,1,1-Kestohexose
410417-01	1,1,1-Trichloromethanesulfonic Acid 1,1'-Anhydride
IFA69273-01	1-Iodobicyclo[1.1.1]pentane
GTR19217879-01	AMPK-α1β1γ1 activator 1