기본 정보
- CAS
1003-99-2- 표준 SMILES
Nc1cc(F)ccc1Br- InChIKey
FWTXFEKVHSFTDQ-UHFFFAOYSA-N- 분자식
- C6H5BrFN
- 평균 분자량
- 190.01 g/mol
- 단동위원소 질량
- 188.95893948
이름 및 식별자
- 우선 이름
- 2-Bromo-5-fluoroaniline
- IUPAC
- 2-bromo-5-fluoroaniline
- 영어명
- 2-Bromo-5-fluoroaniline
- 분자식
- C6H5BrFN
- 분자량
- 190.01
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1003-99-2- PubChem CID
- 2773317
- DTXSID
DTXSID50378367- EC Number
- 600-091-2
- Nikkaji
- J2.445.007D
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 26 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 99.1
물리화학적 성질
- 녹는점
- 43 · 43-47 °C (lit.)
- 끓는 점
- 154 °C · 154 °C / 23mmHg
- 밀도
- 1.694 · 1.694±0.06 g/cm3(Predicted)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 1.52 · 1.52±0.10(Predicted)
- 색상
- White to Light yellow to Dark green
- InChI
- InChI=1S/C6H5BrFN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2
- InChIKey
- FWTXFEKVHSFTDQ-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(F)=CC=C1Br
화학적 성질
Yellow to brown crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- ridadr
- UN2811
- HS 번호
- 29214200
- risk_code
- 36/37/38
- hazard_code
- Xi,T
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 6.1
- 위험 참고 사항
- Toxic
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요2-bromo-5-fluoroaniline: a intermediate of antitumor drug.2-bromo-5-fluoroaniline is the intermediate of antitumor drug Phortress, phortress is the benzothiazoles CYP1A1 antitumor drugs targeting by Univ Nottingham UK invention, solution becomes lipophilic compound 5F2O3(10 in the sensitive cells but Phortress enters), the latter is as potential aromatic hydrocarbon receptor (AhR) agonist, induce CYP1A1 to express, CYP1A1 metabolism through expressing produces and has high electrophilic active substance again, finally causes DNA damage and apoptosis. The method that, at present, synthetic 2-bromo-5-fluoronitrobenzene prepares 2-bromo-5-fluoroaniline is divided into two large classes:The one: adopt a chemical reduction method, utilizing the chemical reducing agent reductase 2-bromo-5-fluoronitrobenzenes such as protochloride glass putty, iron powder, vat powder, hydrazine, and sodium borohydride (potassium), which is 2-bromo-5-fluoroaniline. The 2nd: adopt hydro-reduction. What we do more often both at home and abroad at present is chloride or the catalytic hydrogenation of fluorine-containing arylamine, and the brominated less report of arylamine hydrogenation mainly is easily by hydrogenolysis because of bromine.
용도2-Bromo-5-fluoroaniline may be used to synthesize:orthobromothiobenzanilide of 5-fluoronitrobenzothiazole2-bromo-5-fluorobenzo[14C]nitrile[3-14C]-5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole2-bromo-5-fluoro-phenyl)-(2-methoxy-6-pentadecyl-benzyl)amine
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
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