N, N- 디 페닐 -4- (4,4,5,5- 테트라 메틸 -1,3,2- 디 옥사 보 롤란 -2- 일) 아닐린

N,N-디페닐-4-(4,4,5,5-테트라메틸-1,3,2-디옥사보롤란-2-일)아닐린 · Triphenylamine-4-boronic Acid Pinacol Ester · 4-Boronic acid triphenylamine pinacol ester · 4-(diphenylamino)phenylboronic pinacol ester · 4-(Diphenylamino)phenylboronic acid, pinacol ester · 4-(Diphenylamino)benzeneboronic acid pinacol ester · N,N-Diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) · N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl-N-phen

https://huagongshe.com/ko/chemical/11639307

N, N- 디 페닐 -4- (4,4,5,5- 테트라 메틸 -1,3,2- 디 옥사 보 롤란 -2- 일) 아닐린 분자 구조식

식별자 및 물리적 특성

CAS No.	267221-88-5
분자식	C24H26BNO2
평균 분자량	371.3 g/mol
단동위원소 질량	371.20565947 g/mol
SMILES	CC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C
InChIKey	VKSWIFGDKIEVFZ-UHFFFAOYSA-N
PubChem CID	11639307
EC No.	805-569-6
DTXSID	DTXSID40469874
현지명	N, N- 디 페닐 -4- (4,4,5,5- 테트라 메틸 -1,3,2- 디 옥사 보 롤란 -2- 일) 아닐린

화학 및 물리적 성질

극성 표면적	21.7
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	4
무거운 원자 수	28
형식 전하	0
복잡도	469
녹는점	93-98 °C
끓는 점	495.8±28.0 °C(Predicted)
밀도	1.12±0.1 g/cm3(Predicted)
저장 조건	under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태	powder to crystal
pKa(산도 계수)	-3.32±0.60(Predicted)
색상	흰색에서 밝은 노란색
InChI	InChI=1S/C24H26BNO2/c1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18H,1-4H3
InChIKey	VKSWIFGDKIEVFZ-UHFFFAOYSA-N
SMILES	C1(N(C2=CC=CC=C2)C2=CC=CC=C2)=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1

안전 및 규제

GHS 분류	WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (50%)
수질 위해 등급(WGK)	WGK 3
관세 코드	2931900090
저장 분류	11 - Combustible Solids

용도

4-(Diphenylamino)phenylboronic acid pinacol ester may be used to synthesize 4-(2,2′ -bithiophen-5-yl)- 5-phenylpyrimidine for potential usage in the development of sensing devices for the detection of nitroaromatic explosives. It can also be used in the synthesis of oligothiophene (electron donating group) for the fabrication of dye sensitized solar cells (DSSCs).

일반 설명

4-(Diphenylamino)phenylboronic acid pinacol ester is an aryl boronic acid ester that is majorly used in organic synthesis. It can be used in the transition metal-catalyzed Suzuki-Miyaura cross-coupling reaction due to its low toxicity and unique reactivity. It is an electron rich boronic acid ester that can also be used in protodeboronation.