4-ブロモ-2-ヨードアニリン

4-Bromo-2-iodoaniline

HCID 823934CAS 66416-72-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc(Br)cc1I
InChIKey: HHTYEQWCHQEJNV-UHFFFAOYSA-N
分子式: C6H5BrIN
平均分子量: 297.92 g/mol
単同位体質量: 296.86500926

名称と識別子

優先名称: 4-Bromo-2-iodoaniline
IUPAC: 4-bromo-2-iodoaniline
現地名: 4-ブロモ-2-ヨードアニリン
英語名: 4-Bromo-2-iodoaniline
分子式: C6H5BrIN
分子量: 297.92

名称と別名

4-Bromo-2-iodoaniline66416-72-6DTXSID00356418RefChem:519726DTXCID70307477613-931-84-BROMO-2-IODOBENZENAMINEBenzenamine, 4-bromo-2-iodo-MFCD020937644-bromo-2-iodo-aniline2-iodo-4-bromoaniline4-bromo-2-iodophenylamine

名称をさらに表示

4-ブロモ-2-ヨードアニリンAKOS BB-7878ASISCHEM T543432-Iodine-4-bromoaniline4-Bromo-2-iodoaNAine, 97%4-Bromo-2-iodoaniline >4-Bromo-2-iodoaniline,97%4-Bromo-2-iodoaniline 97%4-bromo-2-iodo-benzenamine4-BROMO-2-IODO-PHENYLAMINE

(4-bromo-2-iodophenyl)amineSCHEMBL1934904-Bromo-2-iodoaniline, 97%BBL018997STK041013AKOS000108494AB10839CS-W002880

データベース識別子

CAS: 66416-72-6
PubChem CID: 823934
DTXSID: DTXSID00356418
EC Number: 613-931-8
Nikkaji: J1.281.656A

物性

構造計算による物性

XLogP: 2.6
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: 69 · 69-72 °C(lit.)
沸点: 297.9 · 297.9±30.0 °C(Predicted)
比重(密度): 2.292 · 2.292±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性: soluble in Methanol
酸解離定数(Pka): 1.83 · 1.83±0.10(Predicted)
外見: 粉
色: グレーからパープル
InChI: InChI=1S/C6H5BrIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
InChIKey: HHTYEQWCHQEJNV-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(Br)C=C1I
CAS データベース: 66416 · 66416-72-6(CAS DataBase Reference)

化学的性質

化学的特性Grey to purple powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

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
hazard_code: T,N,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-61
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

使用4-Bromo-2-iodoaniline may be used in the following:Preparation of quinolone derivatives.Synthesis of a resin-bound sulfonamide, which was used as a starting material for the preparation of 2,3,5-trisubstituted indoles.

一般的な説明4-Bromo-2-iodoaniline is a 2-iodoaniline derivative. It can be prepared by reacting 4-bromoaniline with iodine.