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Benzobicyclon

Benzobicyclon structure

CAS No:
156963-66-5
Formula:
C22H19ClO4S2
Chemical Name:
Benzobicyclon
Synonyms:
Bicyclo[3.2.1]oct-3-en-2-one,3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)-;3-[2-Chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one;SB 500;SB 500 (herbicide);Benzobicyclon
Categories:
Analytical Chemistry > Standard

Description

Benzobicyclon is a pro-herbicide, which acts as an inhibitor of 4-hydroxyphenylpyruvate dioxygenase (4-HPPD) in plant, and leads to bleaching and death[1].

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 a carbobicyclic compound, a cyclic ketone, an organic sulfide, a sulfone, a member of monochlorobenzenes and an aromatic ketone.

Benzobicyclon Basic Attributes

Molecular Weight：

383.911

Exact Mass：

446.97

EC Number：

605-078-5

DSSTox ID：

DTXSID3057987

Characteristics

PSA：

102

XLogP3：

6.05240

Density：

1.45±0.1 g/cm3(Predicted)

Melting Point：

186～190℃

Boiling Point：

651.1±55.0 °C(Predicted)

Flash Point：

347.6ºC

Refractive Index：

1.67

Storage Conditions：

2-8°C

Vapor Pressure：

7.81E-17mmHg at 25°C

Safety Information

GHS Classification：

|Warning|H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]|P201, P202, P260, P264, P270, P273, P281, P308+P313, P309+P311, P391, P405, and P501

Drug Information

MeSH Entry Terms：

3-(2-chloro-4-(methylsulfonyl)benzoyl)-4-(phenylthio)-bicyclo(3.2.1)oct-3-en-2-one

Benzobicyclon Use and Manufacturing

Use Classification：

Agrochemicals -> Herbicides

Computed Properties

Molecular Weight:447.0
XLogP3:4.4
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:446.0413291
Monoisotopic Mass:446.0413291
Topological Polar Surface Area:102
Heavy Atom Count:29
Complexity:807
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-(2-CHLORO-4-METHYLBENZOYL)-4-PHENYLTHIOBICYCLO[3,2,1]OCT-2-EN-4-ONE

CAS No.: 156963-66-5

Content: 99.00%

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