2-Bromo-1-chloro-4-(trifluoromethyl)benzene

HCID 67988CAS 454-78-4

기본 정보

표준 SMILES: FC(F)(F)c1ccc(Cl)c(Br)c1
InChIKey: APSISOSWYXCEQX-UHFFFAOYSA-N
분자식: C7H3BrClF3
평균 분자량: 259.45 g/mol
단동위원소 질량: 257.90587454

이름 및 식별자

우선 이름: 2-Bromo-1-chloro-4-(trifluoromethyl)benzene
IUPAC: 2-bromo-1-chloro-4-(trifluoromethyl)benzene
영어명: 3-Bromo-4-chlorobenzotrifluoride
분자식: C7H3BrClF3
분자량: 259.45

이름 및 동의어

2-Bromo-1-chloro-4-(trifluoromethyl)benzeneEINECS 207-226-0DTXSID80196495APSISOSWYXCEQX-UHFFFAOYSA-NSC 59728RefChem:466057DTXCID90118986207-226-0InChI=1/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H454-78-43-Bromo-4-chlorobenzotrifluorideBenzene, 2-bromo-1-chloro-4-(trifluoromethyl)-

이름 더 보기

3-Bromo-4-Chlorobenzotrifuoride3-Bromo-4-chluobenzotrifluoride3-beomo-4-chlorobenzotrifluoride4-Chloro-3-bromobenzotrifluoride3-Bormo-4-chlorobenzotrifluoride3-Bromo-4-chlorobenzotrifluoride97%3-Bromo-4-chlorobenzotrifluoride 97%3-Bromo-4-chlorobenzotrifluoride >

3-Bromo-4-chloro-alpha,alpha,alpha-trifluorotolueneMFCD000180933-Bromo-4-chlorobenzotrifluoride, 97%1-bromo-2-chloro-5-trifluoromethylbenzeneNSC-59728EN300-266447NSC59728ZP4MJL6EKM

데이터베이스 식별자

CAS: 454-78-4
PubChem CID: 67988
DTXSID: DTXSID80196495
UNII: ZP4MJL6EKM
EC Number: 207-226-0
Nikkaji: J196.155A

물성

구조 계산 물성

XLogP: 4.4
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 159

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

물리화학적 성질

녹는점: 23 · −23-−22 °C(lit.)
끓는 점: 188 · 188-190 °C(lit.)
밀도: 1.726 g/mL · 1.726 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.499(lit.)
인화점: 202 °F · 202 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체
Specific Gravity: 1.726 · 1.726
색상: 투명하고 약간 노란색
BRN: 1638470 · 1638470
InChI: InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
InChIKey: APSISOSWYXCEQX-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C1=CC=C(Cl)C(Br)=C1
NIST: 3 · 3-Bromo-4-chlorobenzotrifluoride(454-78-4)

화학적 성질

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안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29039990
risk_code: 36/37/38-34
hazard_code: Xi,C
safety_code: 26-37/39-36/39-45-36/37/39
위험 등급: IRRITANT, IRRITANT-HARMFUL
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도3-Bromo-4-chlorobenzotrifluoride serves as a starting material for synthesizing 2,2,6-tris(trifluoromethyl)-2H-chromene via palladium-catalyzed coupling with trimethylsilylacetylene followed by further reactions[1].