イソシアン酸4-クロロ-3-(トリフルオロメチル)フェニル

1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene

HCID 2733265

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 327-78-6
標準SMILES: O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NBJZEUQTGLSUOB-UHFFFAOYSA-N
分子式: C8H3ClF3NO
平均分子量: 221.56 g/mol
単同位体質量: 220.98552606

名称と識別子

優先名称: 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene
IUPAC: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
現地名: イソシアン酸4-クロロ-3-(トリフルオロメチル)フェニル
英語名: 4-Chloro-3-(trifluoromethyl)phenyl isocyanate
分子式: C8H3ClF3NO
分子量: 221.56

名称と別名

327-78-64-Chloro-3-(trifluoromethyl)phenyl isocyanate1-chloro-4-isocyanato-2-(trifluoromethyl)benzeneBENZENE, 1-CHLORO-4-ISOCYANATO-2-(TRIFLUOROMETHYL)-1-chloro-4-isocyanato-2-(trifluoromethyl) benzene6TE36JKP7LDTXSID70369818EC 608-783-6RefChem:431406DTXCID80320854455-070-9608-783-6

名称をさらに表示

イソシアン酸4-クロロ-3-(トリフルオロメチル)フェニルイソシアン酸4‐クロロ‐3‐(トリフルオロメチル)フェニル1-クロロ-4-イソシアナト-2-(トリフルオロメチル)ベンゼン4-クロロ-3-(トリフルオロメチル)フェニルイソシアナートJC0002Sorafenib INT1Regorafenib Impurity 61Sorafenib intermediate 3Sorafenib related compound 362-nitro-4-chlorophenylaceticacid4-Chloro-3-(trifluoromethyl)benzene4-chloro-a,a,a-trifluoro-M-tolyl ester4-Chloro-α,α,α-trifluoro-m-tolyl isocyanate

4-Chloro-3-(trifluoromethyl)phenylisocyanateMFCD00013874Regorafenib Impurity 174-CHLORO-3-TRIFLUOROMETHYLPHENYL ISOCYANATE4-chloro-3-(trifluoromethyl)benzenisocyanate1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene; Isocyanic Acid 4-Chloro-a,a,a-trifluoro-m-tolyl Ester; 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene; 3-Trifluoromethyl-4-chlorophenyl Isocyanate; 4-Chloro-1-isocyanato-3-trifluoromethylbenzene; 4-Chloro-a,a,a-trifluoro-m-tolyl IsocyanateSCHEMBL58303orb1905830

データベース識別子

CAS: 327-78-6
PubChem CID: 2733265
DTXSID: DTXSID70369818
UNII: 6TE36JKP7L
EC Number: 455-070-9、608-783-6
Nikkaji: J2.820.989D

物性

構造計算による物性

XLogP: 5
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: 5
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 249

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

物理化学的性質

融点: 40 · 40-42 °C(lit.)
沸点: 86 · 86-90 °C14 mm Hg(lit.)
比重(密度): 1.472 · 1.4720 (estimate)
蒸気圧: 91 Pa · 91Pa at 20℃
闪点: 211 °F · 211 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Chloroform, Methanol
外見: 低融点固体、粉末またはチャンク
色: 白から黄色
BRN: 522032 · 522032
InChI: InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey: AHFPRSSHNSGRCU-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C(N=C=O)C=C1C(F)(F)F
CAS データベース: 327 · 327-78-6(CAS DataBase Reference)

化学的性質

化学的特性White solid or melt

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (98%): 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 01-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/8631

Status: Active Update: 13-11-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7307

Hazard Classes and CategoriesAcute Tox. 4 (98%)

安全データ

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37-36/37/38-42-20/22
hazard_code: Xn
hazard_note: Harmful/Moisture Sensitive
safety_code: 7-26-27-37/39-36/37/39-45-23
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT 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

使用4-Chloro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of: N-(5′-deoxy-3′-O-tert-butyldimethylsilyl-β-D-thymidin-5′-yl)-N′-(4-chloro-3-trifluoromethylphenyl)-thiourea [1,3-bis(4-chloro-α,α,α-trifluoro-m-tolyl)urea] trans-1-(4-chloro-3-trifluoromethyl-phenyl)-3-(4-hydroxy-cyclohexyl)-urea

一般的な説明4-Chloro-3-(trifluoromethyl)phenyl isocyanate participates in an efficient methodology for the synthesis of 5-methyl-3-aryl-2-thiooxazolidin-4-ones.