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Chemistry
Organic Building Blocks
Aryls
2-iodobenzonitrile
2-Chloro-6-iodobenzonitrile
Chemistry
Organic Building Blocks
Aryls
Chlorides Fluorinated Building Blocks Nitriles Iodides Benzene Compounds
2-iodobenzonitrile
fluorobenzene Chlorobenzene benzonitrile iodobenzonitrile 2-chlorobenzonitrile benzyl 1-chloro-3-iodobenzene

[ CAS No. 89642-53-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 89642-53-5
Chemical Structure| 89642-53-5
Chemical Structure| 89642-53-5
Structure of 89642-53-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 89642-53-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 89642-53-5 ]

SDS Specification
Alternatived Products of [ 89642-53-5 ]
Product Citations

Product Details of [ 89642-53-5 ]

CAS No. :89642-53-5 MDL No. :MFCD01763605
Formula : C7H3ClIN Boiling Point : -
Linear Structure Formula :- InChI Key :MSYWVDNGKVMKIS-UHFFFAOYSA-N
M.W : 263.46 Pubchem ID :621840
Synonyms :

Calculated chemistry of [ 89642-53-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.88
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0461 mg/ml ; 0.000175 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.219 mg/ml ; 0.00083 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.05
Solubility : 0.0234 mg/ml ; 0.0000887 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17

Safety of [ 89642-53-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89642-53-5 ]

* 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.

  • Downstream synthetic route of [ 89642-53-5 ]

[ 89642-53-5 ] Synthesis Path-Downstream   1~1

Tags: 89642-53-5 synthesis path| 89642-53-5 SDS| 89642-53-5 COA| 89642-53-5 purity| 89642-53-5 application| 89642-53-5 NMR| 89642-53-5 COA| 89642-53-5 structure

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iodobenzonitrile
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Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • 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 • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • An Alkane are Prepared from an Haloalkane • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blaise Reaction • Blanc Chloromethylation • Catalytic Hydrogenation • Chloroalkane Synthesis with SOCI2 • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Complex Metal Hydride Reductions • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Deprotonation of Methylbenzene • DIBAL Attack Nitriles to Give Ketones • 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 • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Ketone Synthesis from Nitriles • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • 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 • Ritter Reaction • 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 Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Nitro Group Conver to the Amino Function • Thorpe-Ziegler Reaction • Vilsmeier-Haack Reaction
Historical Records

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