3-(Trifluoromethyl)phenyl isocyanate
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기본 정보
- CAS
329-01-1- 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 물성보충 중
- 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
- 형식 전하
- 0
- 복잡도
- 220
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
- 저장 조건
- Keep Cold
- 용해도
- 톨루엔에 용해됨
- 물리적 상태
- 투명한 액체
- Specific Gravity
- 1.359 · 1.359
- 색상
- 무색 내지 거의 무색
- 수용성
- 5.46 g/L · 5.46g/L at 25℃
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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.
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzene, 1-isocyanato-3-(trifluoromethyl)-: ACTIVE
응용 분야
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.
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