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Iodobenzene diacetate

Iodobenzene diacetate structure

CAS No:
3240-34-4
Formula:
C10H11IO4
Chemical Name:
Iodobenzene diacetate
Synonyms:
Iodine,bis(acetato-κO)phenyl-;Benzene,(diacetoxyiodo)-;Iodine,bis(acetato-O)phenyl-;Benzene,(dihydroxyiodo)-,diacetate;Benzene,iodoso-,diacetate;Bis(acetato-κO)phenyliodine;Phenyliodoso acetate;Iodosobenzene diacetate;(Diacetoxyiodo)benzene;Phenyliodine diacetate;Phenyliodoso diacetate;Phenyliodo diacetate;Bis(acetato)phenyliodine;Phenyliodine(III) diacetate;Phenyliodosyl diacetate;Iodobenzene diacetate;[Bis(acetoxy)iodo]benzene;Phenyliodonium diacetate;Iodophenyl diacetate;Iodosylbenzene diacetate;PIDA;NSC 226375;NSC 23801;BAIB;Diacetoxy(phenyl)iodine;76546-99-1;94569-95-6;207518-80-7;359635-52-2;864365-82-2;864365-83-3;1071215-62-7;1257985-44-6;1313808-31-9;1313808-32-0;1330185-09-5
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

white to light yellow crystal powder

Iodobenzene diacetate Basic Attributes

Molecular Weight：

322.09600

Exact Mass：

322.10

EC Number：

221-808-1

NSC Number：

226375|23801

DSSTox ID：

DTXSID0062929

HScode：

29310095

Characteristics

PSA：

52.60000

XLogP3：

2.8

Appearance：

white to light yellow crystal powder

Density：

1.6865

Melting Point：

160.5 °C

Boiling Point：

456.8ºC at 760 mmHg

Flash Point：

230.1ºC

Water Solubility：

H2O: INsoluble

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protect

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

UN 1479

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S37/39

RTECS Number：

DA3525000

Marks：

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (47.06%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 51 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

((diacetoxy)iodo)benzene

Iodobenzene diacetate Use and Manufacturing

Methods of Manufacturing

General procedure: In a typical experiment, a 20 ml scintillation vial was charged with glacial AcOH (2 ml), iodoarene (0.401 mmol) andCoCl2·6H2O (0.004 mmol, 1 molpercent) and was fitted with a rubber septum. The reaction vessel was purged with O2 for 5 min before acetaldehyde (4.07 mmol, 10.2 equiv.) was added in one portion. The reaction mixture was stirred under 1 atm O2, delivered by inflated balloon at 23 °C for 5 h. The solvent was removed in vacuo and the residuewasdissolved in CH2Cl2. The organic layer was washed with distilled water and extracted with CH2Cl2 (3 × 7 ml). The organic layer was dried over MgSO4 and solvent was removed in vacuo to afford the corresponding iodobenzene diacetate. The isolatedcompounds were characterized by 1H and 13C NMR spectroscopies.General procedure: The aromatic iodine compound (1, 2 or 3) (1 g) was dissolved in a mixed solution of acetic acid (3 mL) and acetic anhydride (3 mL)Under stirring at 45 to the solution was slowly added sodium borate (aromatic iodine molar amount of 10 times), maintaining the temperature constant reaction until the raw material disappears completely, about 4-6 hours, cooled to room temperature and water ( The mixture was filtered to give a white solid which was filtered to give a solid which was extracted three more times with ethyl acetate (20 mL). The organic phase was collected, dried over anhydrous MgSO4 and concentrated under reduced pressure to give a white solid which was combined with the previously filtered solid , And the crude product was washed with a mixed solution of acetone and petroleum ether in a volume ratio of 1: 1 to obtain the pure product (4, 5 or 6) as a white solid with the corresponding yields of 91percent, 86percent and 88percent, respectively.

Uses

(Diacetoxyiodo)benzene is a hypervalent iodine reagent that is used in conjunction with catalytic amount of sodium azide in acetonitrile, which enables oxidative decarboxylation of 2-aryl carboxylic acid into the corresponding aldehydes, ketones and nitriles.

Manufacturing Info：

Iodine, bis(acetato-.kappa.O)phenyl-: ACTIVE

Computed Properties

Molecular Weight:322.10
XLogP3:2.8
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:321.97021
Monoisotopic Mass:321.97021
Topological Polar Surface Area:52.6
Heavy Atom Count:15
Complexity:220
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Acetic acid

Benzene

Downstream Products

Cyclohexanone

Dimethyl terephthalate

Methyl 4-nitrobenzoate

Acetic acid

Benzene

Price Analysis

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