3-(Trifluoromethyl)phenyl isocyanate

HCID 9483CAS 329-01-1
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기본 정보

표준 SMILES
O=C=Nc1cccc(C(F)(F)F)c1
InChIKey
SXJYSIBLFGQAND-UHFFFAOYSA-N
분자식
C8H4F3NO
평균 분자량
187.12 g/mol
단동위원소 질량
187.02449841

개요

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

이름 및 식별자

우선 이름
3-(Trifluoromethyl)phenyl isocyanate
IUPAC
1-isocyanato-3-(trifluoromethyl)benzene
영어명
3-(Trifluoromethyl)phenyl isocyanate
분자식
C8H4F3NO
분자량
187.12

이름 및 동의어

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
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
4.1
극성 표면적
29.4 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
5
회전 가능 결합 수
1
무거운 원자 수
13

실험 및 물리화학적 성질

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.

물리화학적 성질

녹는점
-26 °C · -26 °C
끓는 점
54 °C11 · 54 °C11 mm Hg(lit.)
밀도
1.359 g/mL · 1.359 g/mL at 25 °C(lit.)
증기압
2.44 psi · 2.44 psi ( 20 °C)
굴절률
20 · n20/D 1.467(lit.)
인화점
138 °F · 138 °F

화학적 성질

colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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 · 1건

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.

안전 및 보호

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)]:

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
NR0200000
ridadr
UN 2285 (ISOCYANATOBENZO- TRIFLUORIDES)
HS 번호
29291090
risk_code
20/22-37/38-42-36/37/38-26-21/22-22

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-isocyanato-3-(trifluoromethyl)-: ACTIVE
응용 분야 · 1건

용도3-(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.

상·하류 제품 정보

공급사50 곳

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

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