イソシアン酸4-(トリフルオロメトキシ)フェニル

p-(Trifluoromethoxy)phenyl isocyanate

HCID 92298CAS 35037-73-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C=Nc1ccc(OC(F)(F)F)cc1
InChIKey: LGPKFIGMLPDYEA-UHFFFAOYSA-N
分子式: C8H4F3NO2
平均分子量: 203.12 g/mol
単同位体質量: 203.01941303

名称と識別子

優先名称: p-(Trifluoromethoxy)phenyl isocyanate
IUPAC: 1-isocyanato-4-(trifluoromethoxy)benzene
現地名: イソシアン酸4-(トリフルオロメトキシ)フェニル
英語名: 4-(Trifluoromethoxy)phenyl isocyanate
分子式: C8H4F3NO2
分子量: 203.12

名称と別名

4-(Trifluoromethoxy)phenyl isocyanate35037-73-1Benzene, 1-isocyanato-4-(trifluoromethoxy)-p-(Trifluoromethoxy)phenyl isocyanateEINECS 252-328-0DTXSID1067883EC 252-328-0RefChem:857961DTXCID3038933252-328-01-Isocyanato-4-(trifluoromethoxy)benzene4-trifluoromethoxyphenylisocyanate

名称をさらに表示

イソシアン酸4-(トリフルオロメトキシ)フェニル4-(トリフルオロメトキシ)フェニルイソシアナート[4-(トリフルオロメトキシ)フェニル]イソシアナート4トリフルオロメトキシフェニルイソシアネ-ト4-(トリフルオロメチル)フェニルイソシアネート4-(trifluoroMethoxy)ph4-(Trifluoromethoxy)phenyl isocyate4-(Trifluoromethoxy)phenylisocynate4-(trifluoromethoxy)phnyl isocyanate1-isocyanato-4-(trifluoromethoxy)-benzen4-(Trifluoromethoxy)phenyl isocyanate 98%

1-Isocyanato-4-trifluoromethoxy-benzene4-(Trifluoromethoxy)phenylisocyanateC8H4F3NO2MFCD00035702Isocyanic Acid 4-(Trifluoromethoxy)phenyl Ester4-(trifluoromethoxy)benzenisocyanateSCHEMBL180952p-trifluoromethoxyphenyl isocyanate

データベース識別子

CAS: 35037-73-1
PubChem CID: 92298
DTXSID: DTXSID1067883
EC Number: 252-328-0
Nikkaji: J289.882I

物性

構造計算による物性

XLogP: 3.9
極性表面積: 38.7 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 227

実験および物理化学的性質

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

Physical DescriptionLiquid

物理化学的性質

融点: -29 °C · -29°C
沸点: 78 °C · 78 °C (22 mmHg)
比重(密度): 1.346 g/mL · 1.346 g/mL at 25 °C(lit.)
蒸気圧: 1.42 hPa · 1.42hPa at 25℃
屈折率: 20 · n20/D 1.458(lit.)
闪点: 158 °F · 158 °F
貯蔵温度: Refrigerator (+4°C)
外見: clear liquid
色: Colorless to Light yellow
水溶解度: 水と反応する。
BRN: 977669 · 977669
LogP: 2.12 · 2.12
CAS データベース: 35037 · 35037-73-1(CAS DataBase Reference)
EPAの化学物質情報: 4 · 4-(Trifluoromethoxy)phenyl isocyanate (35037-73-1)

化学的性質

化学的特性clear colorless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.9%): 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 47 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

Regulatory Information · 3 件

Benzene, 1-isocyanato-4-(trifluoromethoxy)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-isocyanato-4-(trifluoromethoxy)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 14-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5560

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

安全データ

F: 21
wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38-42
消防法: 危-4-2-III
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-36/37-22
hazard_class: 6.1
packing_group: III

化学と産業

用途と製造

U.S. Production2020: 44,092 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzene, 1-isocyanato-4-(trifluoromethoxy)-: ACTIVE

応用分野

使用4-(Trifluoromethoxy)phenyl Isocyanate is a reactant in the synthesis of 4-aryl-7-hydroxyindoline-based P2Y1 antagonists as novel antiplatelet agents.