4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide

HCID 127137CAS 76437-40-6

기본 정보

표준 SMILES: Fc1c(F)c(C(F)(F)F)c(F)c(F)c1CBr
InChIKey: WKPYRDRWTNJBQI-UHFFFAOYSA-N
분자식: C8H2BrF7
평균 분자량: 310.99 g/mol
단동위원소 질량: 309.92281

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide
IUPAC: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
영어명: 2,3,5,6-TETRAFLUORO-4-(TRIFLUOROMETHYL)BENZYL BROMIDE
분자식: C8H2BrF7
분자량: 310.99

이름 및 동의어

76437-40-6TTBB4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromideDTXSID80227253Benzene, 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)-RefChem:517105DTXCID801497441-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide4-(bromomethyl)-2,3,5,6-tetrafluoro-benzotrifluoride2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzylbromideMFCD00191855

이름 더 보기

(4-BROMOMETHYL)HEPTAFLUOROTOLUENE1-(bromomethyl)tetrafluoro-4-(trifluoromethyl)benzene1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene, 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide

4-(Trifluoromethyl)tetrafluorobenzyl bromideSCHEMBL2961396AKOS015889097BS-42258H20486F0103492,3,5,6-tetrafluoro-4-trifloromethylbenzyl bromide2,3,5,6-tetrafluoro-4-trifluoromethylbenzyl bromide

데이터베이스 식별자

CAS: 76437-40-6
PubChem CID: 127137
DTXSID: DTXSID80227253
EC Number: 624-630-6

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 227

물리화학적 성질

끓는 점: 190 · 190.0±35.0 °C(Predicted)
밀도: 1.864 g/mL · 1.864 g/mL at 25 °C (lit.)
증기압: 0.38 psi · 0.38 psi ( 20 °C)
굴절률: 20 · n20/D 1.448(lit.)
인화점: 210 °F · 210 °F
물리적 상태: 액체
색상: 투명한
BRN: 8423469 · 8423469
InChI: InChI=1S/C8H2BrF7/c9-1-2-4(10)6(12)3(8(14,15)16)7(13)5(2)11/h1H2
InChIKey: WKPYRDRWTNJBQI-UHFFFAOYSA-N
SMILES: C1(CBr)=C(F)C(F)=C(C(F)(F)F)C(F)=C1F

안전 및 규제

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
HS 번호: 29039990
risk_code: 34
hazard_code: C,Xi
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
F 고인화성물질: 19
위험 참고 사항: Harmful/Lachrymatory
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide, TTBB) may be employed as an alternate of pentafluorobenzyl bromide (PFBB) in electrophoric derivatization reactions prior to detection during gas chromatography-electron-capture negative ion mass spectrometry (GC-ECNI-MS). TTBB may be employed as derivatization reagent for the characterization and quantitation of DNA and hemoglobin adducts.

일반 설명2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide) has been reported to be prepared in one step from α,α,α2,3,5,6-heptafluoro-p-xylene.