기본 정보
- 표준 SMILES
Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1- InChIKey
NVKGJHAQGWCWDI-UHFFFAOYSA-N- 분자식
- C14H10F6N2
- 평균 분자량
- 320.23 g/mol
- 단동위원소 질량
- 320.0748173
이름 및 식별자
- 우선 이름
- (1,1'-Biphenyl)-4,4'-diamine, 2,2'-bis(trifluoromethyl)-
- IUPAC
- 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
- 현지명
- 2,2'-비스(트리플루오르메틸)벤지딘
- 영어명
- 2,2'-Bis(trifluoromethyl)benzidine
- 분자식
- C14H10F6N2
- 분자량
- 320.23
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
341-58-2- PubChem CID
- 629349
- DTXSID
DTXSID70348007- ChEMBL
CHEMBL1377207- EC Number
- 671-105-2
- Nikkaji
- J624.943D
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 52 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 345
물리화학적 성질
- 녹는점
- 183 °C · 183 °C
- 끓는 점
- 376.9 · 376.9±42.0 °C(Predicted)
- 밀도
- 1.415 · 1.415±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C(protect from light)
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 3.23 · 3.23±0.10(Predicted)
- 색상
- White to Light yellow to Light orange
- InChI
- InChI=1S/C14H10F6N2/c15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H,21-22H2
- InChIKey
- NVKGJHAQGWCWDI-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(N)C=C2C(F)(F)F)=CC=C(N)C=C1C(F)(F)F
화학적 성질
2,2'-Bis(trifluoromethyl)benzidine is rigid and aromatic, the two fluoromethyl groups have strong electron withdrawing effect, reducing the electron delocalization of the π orbital on the fully conjugated polymer backbone.
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral];H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
안전 데이터
- ridadr
- 2811
- HS 번호
- 29215900
- risk_code
- 22-45-50/53-36-25-36/37/38
- hazard_code
- T,Xi
- safety_code
- 22-36/37/39-45-26-37
- 위험 등급
- IRRITANT-HARMFUL
- 기존화학 물질
- 2011-1-622
- 위험 참고 사항
- Toxic
- 함량 및 규제정보
- 물질구분: 유독물질; 혼합물(제품)함량정보: 2,2'-비스(트리플루오로메틸)벤지딘 및 이를 25% 이상 함유한 혼합물
- 유해화학물질 필터링
- 2011-1-622
화학 및 산업
응용 분야
개요2,2'-Bis(trifluoromethyl)benzidine (TFMB) is a fluorinated benzidine derivative with two trifluoromethyl substituents at the 2- and 2'-positions. 2,2'-Bis(trifluoromethyl)benzidine (TFMB) is a rigid and aromatic polyimide used in the synthesis of metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) of high specific surface area.TFMB is also synthesised as UV-resistant and colourless polyimide thin films for optoelectronic applications. TFMB is also used to synthesise UV resistant and colourless polyimide films for optoelectronic applications. The two fluoromethyl groups have a strong electron-withdrawal effect, which reduces the electron dispersion in the π-orbitals of the fully conjugated polymer backbone. This effect results in a much higher transparency of the polyimide film compared to polyimide films containing methyl substituents. This polyimide can be used for the encapsulation of solar cells with MOFs cluster light diffusers.
용도2,2'-Bis(trifluoromethyl)benzidine is used for producing a high strength flexible transparent polyimide material.
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