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
식별자 및 물리적 특성
| CAS No. | 42016-93-3 |
|---|---|
| 분자식 | C6H5ClIN |
| 평균 분자량 | 253.47 g/mol |
| 단동위원소 질량 | 252.91552484 g/mol |
| SMILES | Nc1ccc(I)cc1Cl |
| InChIKey | MYDAOWXYGPEPJT-UHFFFAOYSA-N |
| PubChem CID | 282930 |
| EC No. | 628-520-9 |
| DTXSID | DTXSID40962158 |
화학 및 물리적 성질
| XLogP | 2.5 |
|---|---|
| 극성 표면적 | 26 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 99.1 |
| 녹는점 | 70-73 °C (lit.) |
| 끓는 점 | 281.7±25.0 °C(Predicted) |
| 밀도 | 1.9011 (estimate) |
| 저장 조건 | Refrigerated. |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 1.86±0.10(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | Light yellow to Brown to Dark green |
| BRN | 2081106 |
| InChI | 1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2 |
| InChIKey | MYDAOWXYGPEPJT-UHFFFAOYSA-N |
| SMILES | Nc1ccc(I)cc1Cl |
화학적 성질
grey to light orange crystalline powder
안전 및 규제
| GHS 분류 | 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 |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (87.2%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 2811 6.1/PG 3 |
| 관세 코드 | 29214200 |
| 위험 문구(R) | 25-37/38-41-51/53-36/37/38-20/21/22 |
| 위험 표시 | T,N,Xi,Xn |
| 안전 문구(S) | 26-36/37-45-60-61-36/37/39 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
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.