ChemicalBook--->CAS DataBase List--->96606-95-0

96606-95-0

96606-95-0 Structure

96606-95-0 Structure
IdentificationBack Directory
[Name]

3-(2-IODOPHENYL)PROPIONIC ACID
[CAS]

96606-95-0
[Synonyms]

3-(2-Iodphenyl)propionsSre
2-Iodobenzenepropanoic acid
Benzenepropanoic acid, 2-iodo-
3-(2-IODOPHENYL)PROPIONIC ACID
3-(2-iodophenyl)propanoic acid
3-(2-lodophenyl)propionic acid
[Molecular Formula]

C9H9IO2
[MDL Number]

MFCD00040789
[MOL File]

96606-95-0.mol
[Molecular Weight]

276.07
Chemical PropertiesBack Directory
[Melting point ]

86-88°C
[Boiling point ]

354℃
[density ]

1.775
[Fp ]

168℃
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[form ]

solid
[Appearance]

White to off-white Solid
[InChI]

1S/C9H9IO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
[InChIKey]

POJTZKMVSQVKNR-UHFFFAOYSA-N
[SMILES]

OC(=O)CCc1ccccc1I
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Exclamation Mark (GHS07)
GHS05,GHS07
[Signal word ]

Danger
[Hazard statements ]

H302-H315-H318-H335
[Precautionary statements ]

P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

22-37/38-41-52/53
[Safety Statements ]

26-39-61
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HS Code ]

2918999090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Eye Dam. 1
Skin Irrit. 2
STOT SE 3
Spectrum DetailBack Directory
[Spectrum Detail]

3-(2-IODOPHENYL)PROPIONIC ACID(96606-95-0)1HNMR
Hazard InformationBack Directory
[Synthesis]

Propanedioic acid, 2-[(2-iodophenyl)methyl]-, 1,3-diethyl ester

111373-31-0

3-(2-IODOPHENYL)PROPIONIC ACID

96606-95-0

Diethyl 2-(2-iodobenzyl)malonate (1.4 g, 3.6 mmol) was added to concentrated HCl (2.3 mL) and water (0.3 mL) and the mixture was refluxed overnight. The progress of the reaction was monitored by TLC and it was confirmed that the feedstock was still unreacted. Concentrated HCl (2 mL) was added additionally and refluxing continued overnight. Upon completion of the reaction, water (20 mL) and ether (50 mL) were added to the mixture for liquid-liquid separation. The organic phase was extracted with 5N ammonium hydroxide solution (30 mL). The basic aqueous phase was slowly added to ice-cold concentrated HCl and a white precipitate was precipitated. The precipitate was collected by filtration, washed with ice water and the solvent was removed in vacuum. 3-(2-iodophenyl)propionic acid was obtained in a yield of 0.32 g and 32%.

[References]

[1] Journal of Organic Chemistry, 1998, vol. 63, # 20, p. 6859 - 6866
[2] Patent: WO2004/96761, 2004, A1. Location in patent: Page 45
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