4-Fluorophenyl isocyanate (HCID 70955)

名称と識別子

優先名称: 4-Fluorophenyl isocyanate
IUPAC: 1-fluoro-4-isocyanatobenzene
現地名: イソシアン酸 4-フルオロフェニル
英語名: 4-Fluorophenyl isocyanate
分子式: C7H4FNO
分子量: 137.11

名称と別名

4-Fluorophenyl isocyanate1195-45-5Benzene, 1-fluoro-4-isocyanato-EINECS 214-799-0DTXSID00152472NSC 82348RefChem:523455DTXCID1074963206-966-1214-799-01-Fluoro-4-isocyanatobenzene4-fluorophenylisocyanate

名称をさらに表示

イソシアン酸 4-フルオロフェニル1-イソシアナト-4-フルオロベンゼンイソシアン酸p-フルオロフェニルp-フルオロフェニルイソシアナート4-フルオロフェニルイソシアナート4-フルオロフェニルイソシアネートイソシアン酸4-フルオロフェニルイソシアン酸4‐フルオロフェニル1-フルオロ-4-イソシアナトベンゼンSB 01844AKOS B022528ZINC00164841F14335_ALDRICH4-Fluorphenylisocyanat4-Fluorophenyl isocyate

p-Fluorophenyl isocyanateMFCD000020231-fluoro-4-isocyanato-benzene4fluorophenyl isocyanatep-fluor-phenylisocyanateB2A7JE8GHWSCHEMBL93163NSC82348

データベース識別子

CAS: 1195-45-5
PubChem CID: 70955
DTXSID: DTXSID00152472
UNII: B2A7JE8GHW
EC Number: 214-799-0
Nikkaji: J149.484H

物性

構造計算による物性

XLogP: 2.8
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: 3
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

沸点: 55 °C8 · 55 °C8 mm Hg(lit.)
比重(密度): 1.206 g/mL · 1.206 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5141(lit.)
闪点: 127 °F · 127 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
色: 無色透明～薄黄色
水溶解度: 分解する
BRN: 471609 · 471609
InChI: 1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: DSVGFKBFFICWLZ-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1)N=C=O
CAS データベース: 1195 · 1195-45-5(CAS DataBase Reference)

化学的性質

化学的特性CLEAR LIGHT YELLOW TO AMBER LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 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 CategoriesFlam. Liq. 3 (100%)

安全データ

F: 1-10-19
wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 20/21/22-36-42-36/37/38-26
消防法: 危-4-2-III
hazard_code: Xn,T,C,T+
hazard_note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
safety_code: 23-26-36/37-45-38-28A
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Sens. 1
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用4-Fluorophenyl isocyanate acts as a reagent in the preparation of tris-ureas as transmembrane anion transporters, solid phase combinatorial synthesis of peptides as integrin inhibitors.

調製方法 · 1 件

純化方法Purify the isocyanate by repeated fractionation through an efficient column. If IR indicates that there is too much urea (in the presence of moisture the symmetrical urea is formed), then dissolve it in dry EtOH-free CHCl3, filter, evaporate and distil it. It is a pungent LACHRYMATORY liquid. [See Hardy J Chem Soc 2011 1934, and Hickinbottom Reactions of Organic Compounds Longmans p493 1957.] 4-Fluorophenyl isothiocyanate [1544-68 -9] M 153.2, m 24 -26o, 26 -27o, b 66o/2mm, 2 1 5o/atm, 228o/760mm, n D 1.6116. A likely impurity is the symmetrical thiourea. Dissolve the isothiocyanate in dry CHCl3, filter and distil the residue in a vacuum. It can also be steam distilled, the oily layer is separated, dried over CaCl2 and distilled in vacuo. Bis-(4-fluorophenyl)thiourea has m 145o (from aqueous EtOH). [Browne & Dyson J Chem Soc 3285 1931, Buu Hoi et al. J Chem Soc 1573 1955, Olander Org Synth Coll Vol I 448 1941 ].