4,4'-디메틸트리페닐아민

4,4'-디메틸트리페닐아민 · DMTPA · BIS(4-METHYLPHENYL)PHENYLAMINE · 4-Methyl-N-phenyl-N-(p-tolyl)aniline · 4,4'-Dimethyltriphen · N,N-DI-P-TOLYLANILINE · PHENYL(DI-P-TOLYL)AMINE · n-phenyl di-p-tolylamine

https://huagongshe.com/ko/chemical/88539

식별자 및 물리적 특성

CAS No.	20440-95-3
분자식	C20H19N
평균 분자량	273.4 g/mol
단동위원소 질량	273.15174961 g/mol
SMILES	Cc1ccc(N(c2ccccc2)c2ccc(C)cc2)cc1
InChIKey	YWKKLBATUCJUHI-UHFFFAOYSA-N
PubChem CID	88539
EC No.	243-822-7
DTXSID	DTXSID5066611
현지명	4,4'-디메틸트리페닐아민

화학 및 물리적 성질

XLogP	6.5
극성 표면적	3.2
수소 결합 공여자 수	0
수소 결합 수용자 수	1
회전 가능 결합 수	3
무거운 원자 수	21
형식 전하	0
복잡도	269
녹는점	112°C
끓는 점	289.3 °C
밀도	1.079±0.06 g/cm3(Predicted)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	powder to crystal
pKa(산도 계수)	-2.19±0.50(Predicted)
색상	White to Orange to Green
InChI	InChI=1S/C20H19N/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20/h3-15H,1-2H3
InChIKey	YWKKLBATUCJUHI-UHFFFAOYSA-N
SMILES	C1(N(C2=CC=C(C)C=C2)C2=CC=CC=C2)=CC=C(C)C=C1
EPA	Benzenamine, 4-methyl-N-(4-methylphenyl)-N-phenyl- (20440-95-3)

화학적 성질

White to yellow solid

안전 및 규제

GHS 분류	WarningH302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (97.5%)
TSCA 등재 상태	TSCA listed
관세 코드	29214990
기존화학 물질	2012-3-5571

용도

4,4'-Dimethyltriphenylamine (DMTPA) can be used as a starting material for the synthesis of 4-[bis(4-methylphenyl)amino]benzaldehyde (BMABA). BMABA is a molecule exhibiting mechanophluorescence, and it has applications in fields such as sensors, data storage and smart switches [5]. The reaction process and mechanism are as follows:This synthesis method is carried out via the Vilsmeier-Haack reaction. DMTPA (1.37 g, 5.01 mmol) was dissolved in DMF (2.3 mL, 29.8 mmol), and trichlorooxaphosphorane (0.46 mL, 5.02 mmol) was slowly added under an ice-water bath. Upon completion of the addition, the reaction temperature was adjusted to 100 °C and the mixture was heated for 3 h. After cooling to room temperature, the product was dissolved in dichloromethane, then neutralised with a sodium bicarbonate solution, extracted, dried over anhydrous Na₂SO₄, and the solid product was collected by vacuum distillation. Chromatographic separation was performed on a silica gel column using a mobile phase of dichloromethane and methanol (Vdichloromethane:Vmethanol = 100:1), yielding pale yellow BMABA (1.14 g, 75.6% yield).