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Chemistry
Organic Building Blocks
Aryls
bromobenzene
1,2-Dibromo-4-tert-butylbenzene
Chemistry
Organic Building Blocks
Aryls
Bromides Benzene Compounds
bromobenzene
butylbenzene benzyl tert-butylbenzene 1,2-dibromobenzene dibromo

[ CAS No. 6683-75-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 6683-75-6
Chemical Structure| 6683-75-6
Chemical Structure| 6683-75-6
Structure of 6683-75-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6683-75-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6683-75-6 ]

SDS Specification
Alternatived Products of [ 6683-75-6 ]
Product Citations

Product Details of [ 6683-75-6 ]

CAS No. :6683-75-6 MDL No. :MFCD05664303
Formula : C10H12Br2 Boiling Point : -
Linear Structure Formula :Br2((CH3)3C)C6H3 InChI Key :LZOUMICSOKCMJT-UHFFFAOYSA-N
M.W : 292.01 Pubchem ID :12250805
Synonyms :

Calculated chemistry of [ 6683-75-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.11
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 4.98
Log Po/w (WLOGP) : 4.51
Log Po/w (MLOGP) : 4.94
Log Po/w (SILICOS-IT) : 4.33
Consensus Log Po/w : 4.37

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.09
Solubility : 0.00236 mg/ml ; 0.00000809 mol/l
Class : Moderately soluble
Log S (Ali) : -4.72
Solubility : 0.00558 mg/ml ; 0.0000191 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.3
Solubility : 0.00145 mg/ml ; 0.00000497 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 6683-75-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6683-75-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 6683-75-6 ]
  • Downstream synthetic route of [ 6683-75-6 ]

[ 6683-75-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 3972-65-4 ]
  • [ 6683-75-6 ]
Reference： [1] Synlett, 2008, # 15, p. 2287 - 2290
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1979, p. 176 - 179
  • 2
  • [ 253185-03-4 ]
  • [ 6683-75-6 ]
Reference： [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1988, p. 1583 - 1590
  • 3
  • [ 103273-01-4 ]
  • [ 6683-75-6 ]
Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1966, vol. 85, p. 457 - 466
  • 4
  • [ 6683-75-6 ]
  • [ 32703-80-3 ]
YieldReaction ConditionsOperation in experiment
97.8% at 100℃; In a three-necked flask equipped with a reflux tube, 292 g (1.0 mol) of p-tert-butyl o-dibromobenzene was added.Potassium ferricyanide 329 g (1.0 mol), DBU 1460 mL, silver carbonate 16.8 g (0.1 mol) and copper acetylacetonate 52.4 g (0.2 mol),The reaction was heated to 100° C. After the reaction was over, insoluble material was filtered off and the DBU was recovered under reduced pressure. The residue was poured into water and filtered to obtain 180 g of p-tert-butylphthalonitrile, with a yield of 97.8percent and a purity of 99.0percent.
Reference： [1] Patent: CN107903190, 2018, A, . Location in patent: Paragraph 0012-0017
  • 5
  • [ 6683-75-6 ]
  • [ 32703-80-3 ]
YieldReaction ConditionsOperation in experiment
51.6% at 100℃; In a three-necked flask equipped with a reflux tube, 292 g (1.0 mol) of p-tert-butyl o-dibromobenzene, 90 g (1.0 mol) of cuprous cyanide, 16.8 g (0.1 mol) of silver carbonate, and 52.4 g of copper acetylacetonate (0.2percent) were added. 1460 mL of mol) and DBU were heated to 100 °C. After the reaction, the insoluble material was filtered off and the DBU was recovered under reduced pressure. The residue was poured into water and filtered to give 95 g of p-tert-butylphthalonitrile. The yield was 51.6percent.
Reference： [1] Patent: CN107903190, 2018, A, . Location in patent: Paragraph 0019
  • 6
  • [ 557-21-1 ]
  • [ 6683-75-6 ]
  • [ 32703-80-3 ]
Reference： [1] Synlett, 2008, # 15, p. 2287 - 2290
  • 7
  • [ 6683-75-6 ]
  • [ 544-92-3 ]
  • [ 32703-80-3 ]
Reference： [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1988, p. 1583 - 1590

Tags: 6683-75-6 synthesis path| 6683-75-6 SDS| 6683-75-6 COA| 6683-75-6 purity| 6683-75-6 application| 6683-75-6 NMR| 6683-75-6 COA| 6683-75-6 structure

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benzyl
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Benzene Compounds
bromobenzene
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Organic Building Blocks
Benzene Compounds
butylbenzene
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Organic Building Blocks
Benzene Compounds
tert-butylbenzene
Chemistry
Organic Building Blocks
Bromides
1,2-dibromobenzene
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Organic Building Blocks
Bromides
bromobenzene
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Organic Building Blocks
Bromides
dibromo
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Organic Building Blocks
Aryls

Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • An Alkane are Prepared from an Haloalkane • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Deprotonation of Methylbenzene • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Hiyama Cross-Coupling Reaction • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Preparation of Alkylbenzene • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • Vilsmeier-Haack Reaction • Williamson Ether Syntheses
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