HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 282930Generated: October 27, 2026
2-Chloro-4-iodoaniline
NSC 137040 · 2-Chloro-4-iodoanili · 2-CHLORO-4-IODOANILINE · 2-Chloro-4-iodoanilline · 2-Chloro-4-iodoaniline2 · 2-Chloro-4-iodoaniline 97% · 2-Chloro-4-iodoaniline >2-Chloro-4-iodoaniline,98% · 2-Chloro-4-iodo-benzenaMine
https://huagongshe.com/en/chemical/282930
Identifiers & Physical Properties
| CAS No. | 42016-93-3 |
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| Molecular formula | C6H5ClIN |
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| Average molar mass | 253.47 g/mol |
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| Monoisotopic mass | 252.91552484 g/mol |
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| SMILES | Nc1ccc(I)cc1Cl |
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| InChIKey | MYDAOWXYGPEPJT-UHFFFAOYSA-N |
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| PubChem CID | 282930 |
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| EC No. | 628-520-9 |
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| DTXSID | DTXSID40962158 |
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Chemical & Physical Properties
| XLogP | 2.5 |
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| Topological polar surface area | 26 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 1 |
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| Rotatable bonds | 0 |
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| Heavy atoms | 9 |
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| Formal charge | 0 |
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| Complexity | 99.1 |
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| Melting point | 70-73 °C (lit.) |
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| Boiling point | 281.7±25.0 °C(Predicted) |
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| Density | 1.9011 (estimate) |
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| Storage conditions | Refrigerated. |
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| Solubility | DMSO (Slightly), Methanol (Slightly) |
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| pKa (acidity coefficient) | 1.86±0.10(Predicted) |
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| Physical state | powder to crystal |
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| Color | Light yellow to Brown to Dark green |
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| Sensitivity | Light Sensitive |
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| BRN | 2081106 |
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| InChI | 1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2 |
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| InChIKey | MYDAOWXYGPEPJT-UHFFFAOYSA-N |
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| SMILES | Nc1ccc(I)cc1Cl |
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| CAS DataBase Reference | 42016-93-3(CAS DataBase Reference) |
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| UNSPSC Code | 12352100 |
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| NACRES | NA.22 |
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| GHS pictogram | GHS05,GHS06 |
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| Signal word | Danger |
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| GHS hazard statements | H301-H315-H318-H335 |
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| GHS precautionary statements | P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 |
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| Target organs | Respiratory system |
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| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
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| Hazard symbols | T,N,Xi,Xn |
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| Risk statements (R) | 25-37/38-41-51/53-36/37/38-20/21/22 |
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| Safety statements (S) | 26-36/37-45-60-61-36/37/39 |
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| UN transport number | UN 2811 6.1/PG 3 |
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| Water hazard class (WGK) | 3 |
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| Hazard class | 6.1Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3 |
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| Packing group | III |
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| Customs code | 29214200 |
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| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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Safety & Regulations
| GHS classification | DangerH301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Not Classified |
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| Hazard Classes and Categories | Acute Tox. 3 (87.2%) |
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| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
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| Water hazard class (WGK) | 3 |
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| UN transport number | UN 2811 6.1/PG 3 |
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| Customs code | 29214200 |
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| Risk statements (R) | 25-37/38-41-51/53-36/37/38-20/21/22 |
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| Signal word | Danger |
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| GHS pictogram | GHS05,GHS06 |
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| Hazard symbols | T,N,Xi,Xn |
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| Safety statements (S) | 26-36/37-45-60-61-36/37/39 |
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| Hazard class | 6.1Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3 |
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| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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| Packing group | III |
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| Target organs | Respiratory system |
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| GHS hazard statements | H301-H315-H318-H335 |
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| GHS precautionary statements | P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 |
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Applications & Uses
Uses
2-Chloro-4-iodoaniline is a chemical compound that has been synthesized for use as a reagent. It has been used to produce the drug cobimetinib, which is used in the treatment of cancer. 2-Chloro-4-iodoaniline can be prepared by reaction of magnesium with 2-chloroacetaldehyde and nitric acid. This reagent is also useful for preparing Grignard reagents. 2-Chloro-4-iodoaniline can be used to deaminate ketones, nitrates, and chlorides in high yield. 2,4,6-trichlorophenylalanine is an organic compound that contains all three functional groups: a chloride group, a ketone group, and an amino group. The chlorinated carbon atom of the chloride group makes it a good nucleophile and electrophile.
