요오드벤조트리플로라이드(3-)

Benzene, 1-iodo-3-(trifluoromethyl)-

HCID 67868CAS 401-81-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: FC(F)(F)c1cccc(I)c1
InChIKey: IGISPMBUGPHLBY-UHFFFAOYSA-N
분자식: C7H4F3I
평균 분자량: 272.01 g/mol
단동위원소 질량: 271.93098279

이름 및 식별자

우선 이름: Benzene, 1-iodo-3-(trifluoromethyl)-
IUPAC: 1-iodo-3-(trifluoromethyl)benzene
현지명: 요오드벤조트리플로라이드(3-)
영어명: 3-Iodobenzotrifluoride
분자식: C7H4F3I
분자량: 272.01

이름 및 동의어

1-Iodo-3-(trifluoromethyl)benzene401-81-0m-IodobenzotrifluorideBenzene, 1-iodo-3-(trifluoromethyl)-m-(Trifluoromethyl)iodobenzeneToluene, alpha,alpha,alpha-trifluoro-m-iodo-EINECS 206-934-7NSC 88322RefChem:562493InChI=1/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-43-IodobenzotrifluorideMFCD00001049

이름 더 보기

요오드벤조트리플로라이드(3-)3-아이오도벤조트라이플루오라이드1-IODO-3-(TRI3-IodobenzotrifL3-Iodobenzotrifloride3-idobenzotrifluoride3-Iodobenztrifluoride3-Iodo-benzotriflourideM-IODO TRIFLUORO TOLUENE

alpha,alpha,alpha-Trifluoro-m-iodotolueneKW752XDX451-iodo-3-trifluoromethylbenzeneNSC-883221-Iodo-3-(trifluoromethyl)benzene;1-Iodo-3-(trifluoromethyl)benzene3-trifluoromethyliodobenzene1-(trifluoromethyl)-3-iodobenzene3-iodo-1-(trifluoromethyl)benzene

데이터베이스 식별자

CAS: 401-81-0
PubChem CID: 67868
DTXSID: DTXSID6059948
UNII: KW752XDX45
EC Number: 206-934-7
Nikkaji: J208.647F

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 132

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: -8 °C · -8 °C
끓는 점: 82 · 82-82.5 °C/25 mmHg (lit.)
밀도: 1.887 g/mL · 1.887 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.517(lit.)
인화점: 158 °F · 158 °F
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: 투명한 액체
색상: Colorless to Light orange to Yellow
Specific Gravity: 1.887 · 1.887
수용성: 불용성
BRN: 2088596 · 2088596
InChI: 1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
InChIKey: IGISPMBUGPHLBY-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cccc(I)c1
NIST: 1 · Benzene, 1-iodo-3-(trifluoromethyl)-(401-81-0)
EPA: 3 · 3-Iodobenzotrifluoride (401-81-0)

화학적 성질

CLEAR SLIGHTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (89.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (89.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
HS 번호: 29039990
risk_code: 34-36/37/38
hazard_code: C,T,Xi
safety_code: 26-27-36/37/39-45-37/39
포장분류: III
위험 등급: 8
위험 참고 사항: Toxic/Irritant
Hazard Classifications: Aquatic Chronic 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-iodo-3-(trifluoromethyl)-: ACTIVE

응용 분야

용도3-Iodobenzotrifluoride was used in the preparation of zinc 5,10,15,20-tetrakis(3-(trifluoromethyl)phenylethynyl)porphyrin.

일반 설명Sonogashira coupling reaction between 3-iodobenzotrifluoride and phenylacetylene using a palladium system has been reported.

상·하류 제품 정보

하류 제품

공급사50 곳

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