イソシアン酸3-(トリフルオロメチル)フェニル

3-(Trifluoromethyl)phenyl isocyanate

HCID 9483
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基本情報

CAS
329-01-1
標準SMILES
O=C=Nc1cccc(C(F)(F)F)c1
InChIKey
SXJYSIBLFGQAND-UHFFFAOYSA-N
分子式
C8H4F3NO
平均分子量
187.12 g/mol
単同位体質量
187.02449841

概要

Isocyanobenzotrifluoride appears as a light colored liquid. May severely irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption.

名称と識別子

優先名称
3-(Trifluoromethyl)phenyl isocyanate
IUPAC
1-isocyanato-3-(trifluoromethyl)benzene
現地名
イソシアン酸3-(トリフルオロメチル)フェニル
英語名
3-(Trifluoromethyl)phenyl isocyanate
分子式
C8H4F3NO
分子量
187.12

名称と別名

3-(Trifluoromethyl)phenyl isocyanate1-Isocyanato-3-(trifluoromethyl)benzeneBenzene, 1-isocyanato-3-(trifluoromethyl)-3-TRIFLUOROMETHYLPHENYL ISOCYANATEalpha,alpha,alpha-Trifluoro-m-tolyl isocyanateDTXSID0027143QPS7LLZ6XMUNII-QPS7LLZ6XMm-(Trifluoromethyl)phenyl isocyanateEINECS 206-341-3alpha,alpha,alpha-Trifluoro-3-tolyl isocyanateBRN 0744880
名称をさらに表示
イソシアン酸3-(トリフルオロメチル)フェニルm-(トリフルオロメチル)フェニルイソシアナート(m-トリフルオロメチルフェニル)イソシアナートイソシアン酸m-トリフルオロメチルフェニル1-イソシアナト-3-(トリフルオロメチル)ベンゼン3-(トリフルオロメチル)フェニルイソシアナートイソシアン酸－ｍ－トリフルオロメチルフェニルm－トリフルオロメチルフェニルイソシアネ-ト3-(トリフルオロメチル)フェニルイソシアネートイソシアン酸α,α,α-トリフルオロ-m-トリルイソシアン酸M-(トリフルオロメチル)フェニルTICJAP3MOP3BMAL1PASD3Sorafenib Impurity 17isocyanobenzotrifluoridealpha,alpha,alpha-TrifluoSorafenib Impurity 17 CRS
1-isocyanato-3-trifluoromethylbenzene(alpha,alpha,alpha-Trifluoro-m-tolyl) isocyanateISOCYANIC ACID, (m-TRIFLUOROMETHYLPHENYL) ESTERDTXCID307143Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-m-tolyl esterEC 206-341-34-12-00-01848 (Beilstein Handbook Reference).alpha.,.alpha.,.alpha.-Trifluoro-3-tolyl isocyanate

データベース識別子

CAS
329-01-1
PubChem CID
9483
DTXSID
DTXSID0027143
ChEMBL
CHEMBL1240831
UNII
QPS7LLZ6XM
EC Number
206-341-3
Nikkaji
J29I

物性

構造計算による物性

XLogP
4.1
極性表面積
29.4 Ų
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
13

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesDielectric constant
Physical DescriptionIsocyanobenzotrifluoride appears as a light colored liquid. May severely irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption.

物理化学的性質

融点
-26 °C · -26 °C
沸点
54 °C11 · 54 °C11 mm Hg(lit.)
比重(密度)
1.359 g/mL · 1.359 g/mL at 25 °C(lit.)
蒸気圧
2.44 psi · 2.44 psi ( 20 °C)
屈折率
20 · n20/D 1.467(lit.)
闪点
138 °F · 138 °F

化学的性質

化学的特性colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (94.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 05-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5701
DOT LabelPoison Flammable Liquid
Fire HazardsExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Health HazardsExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Reactive GroupIsocyanates and Isothiocyanates
Reactivity Profile · 1 件

Isocyanates and thioisocyanates are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Polyurethanes are formed by the condensation reaction of diisocyanates with, for example, ethyl glycol.

安全と保護具

Fire FightingExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
First AidExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Nonfire Spill ResponseExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Isolation and EvacuationExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

安全データ

F
10
wgk
2
tsca
TSCA listed
rtecs
NR0200000
ridadr
UN 2285 (ISOCYANATOBENZO- TRIFLUORIDES)
hs_code
29291090

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-isocyanato-3-(trifluoromethyl)-: ACTIVE
応用分野 · 2 件

用途有機合成原料。

使用3-(Trifluoromethyl)phenyl Isocyanate is a reagent used in the synthesis of heme-regulated inhibitor as selective activators of the eukaryotic inhibition factor Alpha (eIF2α) phosphorylation arm of the endoplasmic reticulum stress response. Influences cell proliferation, cell differentiaton and adaptation to stress. Also a reagent in the preparation of sorafenib derivatives.

上流・下流製品情報

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