2-クロロ-4-ヨードアニリン

2-Chloro-4-iodoaniline

HCID 282930CAS 42016-93-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc(I)cc1Cl
InChIKey: MYDAOWXYGPEPJT-UHFFFAOYSA-N
分子式: C6H5ClIN
平均分子量: 253.47 g/mol
単同位体質量: 252.91552484

名称と識別子

優先名称: 2-Chloro-4-iodoaniline
IUPAC: 2-chloro-4-iodoaniline
現地名: 2-クロロ-4-ヨードアニリン
英語名: 2-Chloro-4-iodoaniline
分子式: C6H5ClIN
分子量: 253.47

名称と別名

2-Chloro-4-iodoanilineDTXSID40962158RefChem:469017DTXCID101389971628-520-942016-93-32-chloro-4-iodo-phenylamine2-chloro-4-iodo-anilineMFCD00025298CCRIS 9438Benzenamine, 2-chloro-4-iodo-NSC137040

名称をさらに表示

2-クロロ-4-ヨードアニリン2-クロロ-4-ヨウドアニリン2クロロ4ヨ-ドアニリン2‐クロロ‐4‐ヨードアニリン2-Chloro-4-iodoanili2-Chloro-4-iodoanilline2-Chloro-4-iodoaniline22-Chloro-4-iodoaniline 97%2-Chloro-4-iodoaniline >2-Chloro-4-iodoaniline,98%2-Chloro-4-iodo-benzenaMine

NSC 1370402-chloro-4-iodophenylamineSCHEMBL2199102-Chloro-4-iodoaniline, 97%STR06050STK345442AKOS000111245AC-3727

データベース識別子

CAS: 42016-93-3
PubChem CID: 282930
DTXSID: DTXSID40962158
EC Number: 628-520-9
Nikkaji: J1.801.613C

物性

構造計算による物性

XLogP: 2.5
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 99.1

物理化学的性質

融点: 70 · 70-73 °C (lit.)
沸点: 281.7 · 281.7±25.0 °C(Predicted)
比重(密度): 1.9011 · 1.9011 (estimate)
貯蔵温度: Refrigerated.
溶解性: DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 1.86 · 1.86±0.10(Predicted)
外見: powder to crystal
色: Light yellow to Brown to Dark green
BRN: 2081106 · 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
CAS データベース: 42016 · 42016-93-3(CAS DataBase Reference)

化学的性質

化学的特性grey to light orange crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (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

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (87.2%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29214200
risk_code: 25-37/38-41-51/53-36/37/38-20/21/22
安衛法: 変異原性物質
hazard_code: T,N,Xi,Xn
safety_code: 26-36/37-45-60-61-36/37/39
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用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.