Cas no 96606-95-0 (3-(2-Iodophenyl)propanoic Acid)

3-(2-Iodophenyl)propanoic Acid structure
96606-95-0 structure
Product Name:3-(2-Iodophenyl)propanoic Acid
CAS No:96606-95-0
MF:C9H9IO2
MW:276.071035146713
MDL:MFCD00040789
CID:802820
PubChem ID:329765331
Update Time:2024-10-25

3-(2-Iodophenyl)propanoic Acid Chemical and Physical Properties

Names and Identifiers

    • 3-(2-Iodophenyl)propanoic acid
    • 3-(2-IODOPHENYL)PROPIONIC ACID
    • Benzenepropanoic acid,2-iodo-
    • 2-Iodobenzenepropanoic acid
    • Benzenepropanoic acid, 2-iodo-
    • 2-Iodo-benzenepropanoic acid
    • AK112430
    • 2-iodobenzenepropionic acid
    • 3-(2'-Iodophenyl)propionic acid
    • POJTZKMVSQVKNR-UHFFFAOYSA-N
    • 3-(2-iodanylphenyl)propanoic acid
    • 3-(2-Iodo-phenyl)-propionic acid
    • OR6479
    • SBB068273
    • 6771AC
    • MB00406
    • FCH1321240
    • 2-Iodobenzenepropanoic acid (ACI)
    • s10171
    • AKOS005216849
    • WDA60695
    • SY238889
    • 3-(2-Iodophenyl)propionic acid, 97%
    • SCHEMBL4336097
    • 3-(2-Iodophenyl)propanoicacid
    • DTXSID50371515
    • 96606-95-0
    • CS-0156655
    • DS-5647
    • MFCD00040789
    • 3-(2-Iodophenyl)propanoic Acid
    • MDL: MFCD00040789
    • Inchi: 1S/C9H9IO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
    • InChI Key: POJTZKMVSQVKNR-UHFFFAOYSA-N
    • SMILES: O=C(CCC1C(I)=CC=CC=1)O

Computed Properties

  • Exact Mass: 275.96500
  • Monoisotopic Mass: 275.965
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 159
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 37.3
  • XLogP3: 2.3

Experimental Properties

  • Density: 1.775
  • Melting Point: 87-92?°C
  • Boiling Point: 354 oC
  • Flash Point: 168 oC
  • Refractive Index: 1.624
  • PSA: 37.30000
  • LogP: 2.30840

3-(2-Iodophenyl)propanoic Acid Security Information

3-(2-Iodophenyl)propanoic Acid Pricemore >>

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3-(2-Iodophenyl)propanoic Acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium chloride Solvents: Dimethyl sulfoxide ,  Water
Reference
Efficient palladium-mediated synthesis of a spirocyclic model for fredericamycin A
Ciufolini, Marco A.; Browne, Margaret E., Tetrahedron Letters, 1987, 28(2), 171-4

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Ethanol ,  Water ;  2 h, reflux; cooled
1.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 2
Reference
Copper-catalyzed cross-coupling of O-alkyl hydroxamates with aryl iodides
Kukosha, Tatyana; Trufilkina, Nadezhda; Belyakov, Sergey; Katkevics, Martins, Synthesis, 2012, 44(15), 2413-2423

Production Method 3

Reaction Conditions
1.1 Reagents: Formic acid ,  Triethylamine
Reference
The photo-dehydro-Diels-Alder (PDDA) reaction - a powerful method for the preparation of biaryls
Wessig, Pablo; Mueller, Gunnar; Pick, Charlotte; Matthes, Annika, Synthesis, 2007, (3), 464-477

Production Method 4

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Water ;  overnight, reflux; overnight, reflux
Reference
A preparation of oxyphenyl and sulfanylphenyl derivatives of amino acids, useful as glycine transporter inhibitors
, World Intellectual Property Organization, , ,

Production Method 5

Reaction Conditions
1.1 Reagents: Guanidine nitrate ,  Oxygen ,  Hydrazine hydrate (1:1) Solvents: Ethanol ,  Ethyl acetate ;  16 h, rt; 16 h, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 1, rt
Reference
Synthetic Studies Toward the Skyllamycins: Total Synthesis and Generation of Simplified Analogues
Giltrap, Andrew M.; Haeckl, F. P. Jake; Kurita, Kenji L.; Linington, Roger G. ; Payne, Richard J., Journal of Organic Chemistry, 2018, 83(13), 7250-7270

Production Method 6

Reaction Conditions
Reference
The Endocyclic Restriction Test: An Investigation of the Geometries of Thiophilic Additions of Aryl Radicals and Aryllithium Reagents to Dithioesters
Beak, Peter; Park, Yong Sun; Reif, Lee A.; Liu, Chao, Journal of Organic Chemistry, 1994, 59(24), 7410-13

Production Method 7

Reaction Conditions
1.1 Reagents: N-Iodosuccinimide ,  Sulfuric acid Solvents: Acetic acid
Reference
Iodination of aromatic compounds by N-iodosuccinimide in organic solvents in the presence of H2SO4
Chaikovski, V. K.; Filimonov, V. D.; Skorokhodov, V. I., Izvestiya Vysshikh Uchebnykh Zavedenii, 2002, 45(3), 48-51

Production Method 8

Reaction Conditions
1.1 Reagents: Potassium hydroxide Solvents: Methanol ,  Water ;  overnight, reflux; reflux → rt
1.2 Reagents: Hydrochloric acid Solvents: Water ;  rt
Reference
Carbopalladation of Nitriles: Synthesis of Benzocyclic Ketones and Cyclopentenones via Pd-Catalyzed Cyclization of ω-(2-Iodoaryl)alkanenitriles and Related Compounds
Pletnev, Alexandre A.; Larock, Richard C., Journal of Organic Chemistry, 2002, 67(26), 9428-9438

Production Method 9

Reaction Conditions
1.1 Reagents: Formic acid ,  Triethylamine Solvents: Dimethylformamide ;  0 °C; 12 h, 65 °C
1.2 Reagents: Water ;  6 h, 90 °C
Reference
Palladium-Catalyzed, Norbornene-Mediated, ortho-Amination ipso-Amidation: Sequential C-N Bond Formation
Whyte, Andrew ; Olson, Maxwell E.; Lautens, Mark, Organic Letters, 2018, 20(2), 345-348

Production Method 10

Reaction Conditions
1.1 Reagents: Formic acid, compd. with N,N-diethylethanamine (5:2)
Reference
The effect of vinyl esters on the enantioselectivity of the lipase-catalyzed transesterification of alcohols
Kawasaki, M.; Goto, M.; Kawabata, S.; Kometani, T., Tetrahedron: Asymmetry, 2001, 12(4), 585-596

Production Method 11

Reaction Conditions
1.1 Reagents: Formic acid ,  Formic acid, compd. with N,N-diethylethanamine (5:2)
Reference
On Homogeneous Gold/Palladium Catalytic Systems
Hashmi, A. Stephen K.; Lothschuetz, Christian; Doepp, Rene; Ackermann, Martin; Becker, Janosc De Buck; et al, Advanced Synthesis & Catalysis, 2012, 354(1), 133-147

Production Method 12

Reaction Conditions
Reference
Copper-Catalyzed Dynamic Kinetic C-P Cross-Coupling/Cyclization for the Concise Asymmetric Synthesis of Six-, Seven- and Eight-Membered P-Stereogenic Phosphorus Heterocycles
Li, Yanli; Jin, Xiao; Liu, Peng; Zhang, Haijuan; Yu, Xiuling; et al, Angewandte Chemie, 2022, 61(24),

Production Method 13

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium
Reference
Phosphine-catalyzed divergent domino processes between γ-substituted allenoates and carbonyl-activated alkenes
Wu, Mingyue; Han, Zhaobin; Ni, Huanzhen; Wang, Nengzhong; Ding, Kuiling; et al, Chemical Science, 2022, 13(11), 3161-3168

Production Method 14

Reaction Conditions
Reference
An Approach to Lysergic Acid Utilizing an Intramolecular Isomuenchnone Cycloaddition Pathway
Marino, Joseph P. Jr.; Osterhout, Martin H.; Padwa, Albert, Journal of Organic Chemistry, 1995, 60(9), 2704-13

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