CAS No.96606-95-0,3-(2-IODOPHENYL)PROPIONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	96606-95-0
Name:	3-(2-IODOPHENYL)PROPIONIC ACID
Article Data:	13

Formula:	C₉H₉IO₂
Molecular Weight:	276.074
Synonyms:	3-(2-Iodophenyl)propanoicacid;3-(2-Iodophenyl)propionic acid;
Density:	1.775 g/cm³
Melting Point:	86-88 °C
Boiling Point:	354.4 °C at 760 mmHg
Flash Point:	168.2 °C
Hazard Symbols:	Xi
Risk Codes:	22-37/38-41-52/53
Safety:	26-39-61
PSA:	37.30000
LogP:	2.30840

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Specification

The Benzenepropanoic acid,2-iodo- is an organic compound with the formula C₉H₉IO₂. With the CAS registry number 96606-95-0, the IUPAC name of this chemical is 3-(2-iodophenyl)propanoic acid.

Physical properties about Benzenepropanoic acid,2-iodo- are: (1)ACD/LogP: 2.87; (2)ACD/LogD (pH 5.5): 1.92; (3)ACD/LogD (pH 7.4): 0.11; (4)ACD/BCF (pH 5.5): 9.95; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 96.54; (7)ACD/KOC (pH 7.4): 1.52; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 54.9 cm³; (14)Molar Volume: 155.4 cm³; (15)Polarizability: 21.76×10^-24cm³; (16)Surface Tension: 53.8 dyne/cm; (17)Density: 1.775 g/cm³; (18)Flash Point: 168.2 °C; (19)Enthalpy of Vaporization: 63.26 kJ/mol; (20)Boiling Point: 354.4 °C at 760 mmHg; (21)Vapour Pressure: 1.23E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by (2-iodo-benzyl)-malonic acid diethyl ester. The yield is about 90%.

Uses of Benzenepropanoic acid,2-iodo-: it can be used to produce 3-(2'-iodophenyl)propanol. It will need reagent borane. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ccccc1CCC(=O)O
(2)InChI: InChI=1/C9H9IO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
(3)InChIKey: POJTZKMVSQVKNR-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C9H9IO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
(5)Std. InChIKey: POJTZKMVSQVKNR-UHFFFAOYSA-N