1-(Bromomethyl)-3-(trifluoromethoxy)benzene

HCID 737176

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기본 정보

CAS: 159689-88-0
표준 SMILES: FC(F)(F)Oc1cccc(CBr)c1
InChIKey: QSIVWRRHVXSDNE-UHFFFAOYSA-N
분자식: C8H6BrF3O
평균 분자량: 255.03 g/mol
단동위원소 질량: 253.95541157

이름 및 식별자

우선 이름: 1-(Bromomethyl)-3-(trifluoromethoxy)benzene
IUPAC: 1-(bromomethyl)-3-(trifluoromethoxy)benzene
영어명: 3-(Trifluoromethoxy)benzyl bromide
분자식: C8H6BrF3O
분자량: 255.03

이름 및 동의어

1-(bromomethyl)-3-(trifluoromethoxy)benzeneRefChem:427269626-656-33-(Trifluoromethoxy)benzyl bromide159689-88-0Benzene, 1-(bromomethyl)-3-(trifluoromethoxy)-MFCD00061271[3-(bromomethyl)phenoxy]trifluoromethaneSCHEMBL77358CK2036AKOS0052573021-bromomethyl-3-trifluoromethoxy-benzene

이름 더 보기

Pretomanid Impurity 5m-(Trifluoromethoxy)benzyl Bromideà-bromo-3-(trifluoromethoxy)toluenea-Bromo-3-(trifluoromethoxy)toluene3-(Trifluoromethoxy)benzylbromide97%3-(Bromomethyl)trifluoromethoxybenzene3-(Trifluoromethoxy)benzyl bromide 97%

3-(Trifluoromethoxy)benzyl bromide, 97%3-Trifluoromethoxybenzyl bromidealpha-Bromo-3-(trifluoromethoxy)toluene3-(trifluoromethoxy)benzylbromide3-Trifluoromethoxy Benzyl bromide3-trifluoromethoxybenzylbromide3-trifluoromethoxy-benzylbromideSCHEMBL30516108

데이터베이스 식별자

CAS: 159689-88-0
PubChem CID: 737176
DTXSID: DTXSID20353181
EC Number: 626-656-3
Nikkaji: J2.620.200K

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 9.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 160

물리화학적 성질

끓는 점: 179 °C · 179 °C(lit.)
밀도: 1.572 g/mL · 1.572 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.478(lit.)
인화점: 192 °F · 192 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 투명한 액체
색상: Colorless to Light orange to Yellow
Specific Gravity: 1.5838 · 1.5838
BRN: 8052203 · 8052203
InChI: InChI=1S/C8H6BrF3O/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2
InChIKey: QSIVWRRHVXSDNE-UHFFFAOYSA-N
SMILES: C1(CBr)=CC=CC(OC(F)(F)F)=C1

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
HS 번호: 29093090
risk_code: 34
hazard_code: C
safety_code: 26-27-28-36/37/39-45
포장분류: III
위험 등급: 8
위험 참고 사항: Corrosive/Lachrymatory

화학 및 산업

응용 분야

용도3-(Bromomethyl)trifluoromethoxybenzene is a reagent used in the preparation of aminophosphorylalkanoic acid derivatives as aminopeptidase A inhibitors.

일반 설명3-(Trifluoromethoxy)benzyl bromide undergoes the Friedel-Crafts polymerization in the presence of aluminum chloride catalyst to afford the polymer.