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Benzobicyclon

CAT: 0804-HY-118742-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-118742-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Benzobicyclon is a 4-HPPD inhibitor and herbicide that reacts with water to form a hydrolysate of the active herbicide benzobicycline, causing bleaching and death of weeds. Benzobicyclon is effective against grass, sedge and broadleaf weeds. Benzobicyclon effectively targets sulfonylurea herbicide-resistant biotypes as well as wild-type weeds[1][2].
CAS Number
156963-66-5
Product Name Alternative
ABR-215757; ABR 25757, UT-15-d9, UT-15-d7
UNSPSC
12352005
Hazard Statement
H361, H373, H410
Target
HPPD
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/benzobicyclon.html
Concentration
10mM
Purity
98.76
Solubility
DMSO : 16.67 mg/mL (ultrasonic)
Smiles
O=C1C2CC(C(SC3=CC=CC=C3)=C1C(C4=CC=C(C=C4Cl)S(=O)(C)=O)=O)CC2
Molecular Formula
C22H19ClO4S2
Molecular Weight
446.97
Precautions
H361, H373, H410
References & Citations
[1]Sekino K, et al. Herbicidal activity of a new paddy bleaching herbicide, benzobicyclon. Journal of Pesticide Science, 2008, 33 (4) : 364-370. |[2]Williams KL, et al. Hydrolytic Activation Kinetics of the Herbicide Benzobicyclon in Simulated Aquatic Systems. J Agric Food Chem. 2016 Jun 22;64 (24) :4838-44.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Benzobicyclon

3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one is a carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is an organic sulfide, a sulfone, a carbobicyclic compound, a cyclic ketone, an aromatic ketone and a member of monochlorobenzenes.

CAS Number156963-66-5
PubChem CID11236201
IUPAC Name3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
Molecular FormulaC22H19ClO4S2
Molecular Weight447.0
XLogP4.4
Topological Polar Surface Area102
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity807
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl
InChI
InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3
InChIKey
VIXCLRUCUMWJFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzobicyclon
CAS: 156963-66-5
CID: 11236201
Formula: C22H19ClO4S2
MW: 447.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.0
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass446.0413291
Monoisotopic Mass446.0413291
Topological Polar Surface Area102 Ų
Heavy Atom Count29
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5754595Benzobicyclon
AR-B06585-01Benzobicyclon-d5

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