基本情報
- 標準SMILES
Nc1ccc(I)cc1- InChIKey
VLVCDUSVTXIWGW-UHFFFAOYSA-N- 分子式
- C6H6IN
- 平均分子量
- 219.02 g/mol
- 単同位体質量
- 218.95449719
概要
reagent
名称と識別子
- 優先名称
- 4-Iodoaniline
- IUPAC
- 4-iodoaniline
- 現地名
- 4-ヨードアニリン
- 英語名
- 4-Iodoaniline
- 分子式
- C6H6IN
- 分子量
- 219.02
名称と別名
名称をさらに表示
データベース識別子
- CAS
540-37-4- PubChem CID
- 10893
- DTXSID
DTXSID9060239- ChEMBL
CHEMBL41790- UNII
- 0BMK56397B
- EC Number
- 208-743-4
- Nikkaji
- J60.430E
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 26 Ų
- 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
- 8
- 形式電荷
- 0
- 複雑度
- 66.9
実験および物理化学的性質
物理化学的性質
- 融点
- 61 · 61-63 °C(lit.)
- 沸点
- 268.7 · 268.7±23.0 °C(Predicted)
- 比重(密度)
- 1.8155 · 1.8155 (estimate)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- 2 O: · H2O: わずかに溶ける
- 外見
- 結晶性粉末または針
- 酸解離定数(Pka)
- 3.81 · 3.81(at 25℃)
- 色
- ベージュから灰褐色
- 水溶解度
- 水に微溶。クロロホルム、メタノールに可溶。
- Merck
- 14 · 14,5027
- BRN
- 774101 · 774101
- InChI
- 1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
- InChIKey
- VLVCDUSVTXIWGW-UHFFFAOYSA-N
- SMILES
- Nc1ccc(I)cc1
- CAS データベース
- 540 · 540-37-4(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Benzenamine, 4-iodo-(540-37-4)
- EPAの化学物質情報
- 4 · Benzenamine, 4-iodo- (540-37-4)
化学的性質
化学的特性beige to greyish-brown crystalline powder. soluble in alcohol, ether and chloroform, slightly soluble in water.
安全と法規制
GHS分類
GHS Classification
Warning
H302 (98.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 63 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzenamine, 4-iodo-
4-Iodoaniline: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes degenerative spinal cord changes, structural changes in peripheral nerve or sheath, dyspnea, cyanosis, and weight loss in acute oral studies of rats; [RTECS] A skin and strong eye irritant; May induce methemoglobinemia; Harmful by inhalation; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS]
毒性情報
安全データ
- F
- 8
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BY3850000
- ridadr
- 2811
- hs_code
- 29214210
- risk_code
- 22-36/37/38-20/21/22
- 安衛法
- 57,57-2
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36/37/39-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用4-Iodoaniline is a iodine substituted aniline that is widely used as chemical intermediates in the manufacturing of pesticides, dyes and drugs. 4-Iodoaniline was shown to be a more potent nephrotoxica nt in vitro than other anilines.
一般的な説明4-Iodoaniline is the most potent methaemoglobin former.
調製方法
製造方法4-Iodoaniline is obtained by the reaction of aniline and iodine in the presence of sodium bicarbonate. Add aniline and sodium bicarbonate to water and slowly add crushed iodine in stages with vigorous stirring. If the reaction solution is yellow, add a little sodium bisulfite to make it discolor, then filter and get the crude product. Then the product is recrystallized by ethanol to obtain 4-Iodoaniline.
純化方法Crystallise it from pet ether (b 60-80o) by refluxing, then cool it in an ice-salt bath freezing mixture. Dry it in air. Alternatively, crystallise it from EtOH and dry it in vacuo for 6hours at 40o [Edidin et al. J Am Chem Soc 109 3945 1987]. The N-acetyl derivative has m 184o (from MeOH). [Beilstein 12 IV 1544.]
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