3-Iodo-4-methylbenzoic acid
- Product Name
- 3-Iodo-4-methylbenzoic acid
- CAS No.
- 82998-57-0
- Chemical Name
- 3-Iodo-4-methylbenzoic acid
- Synonyms
- AKOS BBB/227;TIMTEC-BB SBB003083;3-Iodo-p-toluicacid;3-iodo-4-toluic acid;3-Iodo-p-anisic acid;Ponatinib Impurity 7;Ponatinib Impurity 21;3-Iodo-p-toluicAcid>3-Iodo-4-Nitrobenzoic acid;3-IODO-4-METHYLBENZOIC ACID
- CBNumber
- CB8469472
- Molecular Formula
- C8H7IO2
- Formula Weight
- 262.04
- MOL File
- 82998-57-0.mol
3-Iodo-4-methylbenzoic acid Property
- Melting point:
- 210-212 °C (lit.)
- Boiling point:
- 278.5°C (rough estimate)
- Density
- 1.7835 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in methanol.
- form
- Solid
- pka
- 4.02±0.10(Predicted)
- color
- Off-White
- Sensitive
- Light Sensitive
- BRN
- 2436216
- InChI
- InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
- InChIKey
- LDDHMKANNXWUAK-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C)C(I)=C1
- CAS DataBase Reference
- 82998-57-0(CAS DataBase Reference)
Safety
- Hazard Codes
- Xi
- Risk Statements
- 36/37/38
- Safety Statements
- 26-37/39-24/25
- WGK Germany
- 3
- HazardClass
- IRRITANT
- HS Code
- 29163990
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P264Wash hands thoroughly after handling.
P264Wash skin thouroughly after handling.
P271Use only outdoors or in a well-ventilated area.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- I0707
- Product name
- 3-Iodo-p-toluic Acid
- Purity
- >98.0%(GC)(T)
- Packaging
- 5g
- Price
- $96
- Updated
- 2025/07/31
- Product number
- I0707
- Product name
- 3-Iodo-p-toluic Acid
- Purity
- >98.0%(GC)(T)
- Packaging
- 25g
- Price
- $293
- Updated
- 2025/07/31
- Product number
- I708625
- Product name
- 3-Iodo-4-methylbenzoic acid
- Packaging
- 500mg
- Price
- $45
- Updated
- 2021/12/16
- Product number
- P792
- Product name
- 3-Iodo-4-methylbenzoic acid
- Packaging
- 5g
- Price
- $10
- Updated
- 2021/12/16
- Product number
- 024059
- Product name
- 3-Iodo-4-methylbenzoic acid
- Purity
- 97%
- Packaging
- 5g
- Price
- $11
- Updated
- 2021/12/16
3-Iodo-4-methylbenzoic acid Chemical Properties,Usage,Production
Chemical Properties
beige to brown crystalline powder
Uses
3-Iodo-4-methylbenzoic acid has been used in the preparation of unlabeled N-succinimidyl 4-guanidinomethyl-3-iodobenzoate (SGIMB) and boc-protected derivative of SGIMB (Boc-SGMIB).
Synthesis
90347-66-3
82998-57-0
The general procedure for the synthesis of 3-iodo-4-methylbenzoic acid from methyl 3-iodo-4-methylbenzoate was as follows: methyl 3-iodo-4-methylbenzoate (3 g, 10.9 mmol, 1 eq.) was dissolved in methanol (30 mL), followed by addition of sodium hydroxide (1.3 g, 32.7 mmol, 3 eq.) and water (15 mL). The reaction mixture was stirred at room temperature for 14 hours. Upon completion of the reaction, the solution was concentrated under reduced pressure and subsequently diluted with the addition of water. The pH of the reaction mixture was adjusted with concentrated hydrochloric acid to 3. The precipitated solid was collected by filtration and dried under reduced pressure to afford the target product 3-iodo-4-methylbenzoic acid in a yield of 2.7 g (96% yield). The 1H NMR (400 MHz, DMSO-d6) data of the product were as follows: δ 2.44 (s, 3H), 7.45 (d, J=8.00 Hz, 1H), 7.85 (d, J=3.18 Hz, 1H), 8.31 (s, 1H).
References
[1] Patent: WO2010/30538, 2010, A2. Location in patent: Page/Page column 197
[2] Patent: WO2011/112186, 2011, A1. Location in patent: Page/Page column 196
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 17, p. 5004 - 5008
3-Iodo-4-methylbenzoic acid Preparation Products And Raw materials
Raw materials
Preparation Products
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View Lastest Price from 3-Iodo-4-methylbenzoic acid manufacturers
- Product
- 3-Iodo-4-methylbenzoic acid 82998-57-0
- Price
- US $2.00/kg
- Min. Order
- 1kg
- Purity
- 99%
- Supply Ability
- ask
- Release date
- 2018-12-22