イソシアン酸4-ヨードフェニル

1-Iodo-4-isocyanatobenzene

HCID 3399787

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 15845-62-2
標準SMILES: O=C=Nc1ccc(I)cc1
InChIKey: KVMKUTIUJGYHBA-UHFFFAOYSA-N
分子式: C7H4INO
平均分子量: 245.02 g/mol
単同位体質量: 244.93376175

名称と識別子

優先名称: 1-Iodo-4-isocyanatobenzene
IUPAC: 1-iodo-4-isocyanatobenzene
現地名: イソシアン酸4-ヨードフェニル
英語名: 4-Iodophenyl isocyanate
分子式: C7H4INO
分子量: 245.02

名称と別名

1-iodo-4-isocyanatobenzeneRefChem:433269627-308-34-Iodophenyl isocyanate15845-62-24-iodophenylisocyanateBenzene, 1-iodo-4-isocyanato-1-iodo-4-isocyanato-benzeneMFCD00013875p-iodophenylisocyanateSCHEMBL933204-Iodophenyl isocyanate 97%

名称をさらに表示

イソシアン酸4-ヨードフェニル4-ヨードフェニルイソシアナートイソシアン酸4-ヨードフェニル, 97%

4-Iodophenyl isocyanate, 97%DTXSID60392135KVMKUTIUJGYHBA-UHFFFAOYSA-NGEO-03883AKOS005207128AS-59984DB-043388EN300-148306

データベース識別子

CAS: 15845-62-2
PubChem CID: 3399787
DTXSID: DTXSID60392135
EC Number: 627-308-3
Nikkaji: J2.053.276I

物性

構造計算による物性

XLogP: 3.6
極性表面積: 29.4 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 146

物理化学的性質

融点: 44 · 44-48 °C(lit.)
沸点: 84 °C · 84°C 5mm
比重(密度): 1.79 · 1.79±0.1 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
外見: fused solid
色: White
BRN: 2716151 · 2716151
InChI: 1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: KVMKUTIUJGYHBA-UHFFFAOYSA-N
SMILES: Ic1ccc(cc1)N=C=O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 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. 4 (100%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36
hazard_class: 6.1
packing_group: II
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Iodophenyl isocyanate may be used in the preparation of:silicon-stereogenic silicon-bridged arylpyridinonesN-(4-iodophenyl)cholesteryl-3-carbamateN-(4-iodophenyl)pregnenolone-3-carbamate

調製方法 · 1 件

製造方法To a solution of triphosgene (3.0 g, 10 mmol) and triethylamine (2.02 g, 20 mmol) in dry benzene (30 mL), a solution of 4-iodoaniline (4.3 g, 20 mmol) in dry benzene (15 mL) was added over 20 min. During the course of the addition, the temperature of the reaction mixture was increased from ambient to reflux temperature. After refluxing for 3 h, the reaction mixture was filtered. The filtrate was concentrated to obtain a residue, which was subjected to distillation under reduced pressure to afford a colorless liquid. Yield 2.21 g (45.2%).