3-[(E)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid

MDL-105212 · MDL 105,519 · MDL 105,519 >=98% (HPLC), solid · (Z)-2-Carboxy-4,6-dichloroindole-3-(2'-phenyl-2'-carboxy)-ene · 3-[(1E)-2-Carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid · 1H-Indole-2-carboxylic acid, 3-[(1E)-2-carboxy-2-phenylethenyl]-4,6-dichloro-

https://huagongshe.com/ko/chemical/6603913

3-[(E)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid 분자 구조식

식별자 및 물리적 특성

CAS No.	161230-88-2
분자식	C18H11Cl2NO4
평균 분자량	376.195 g/mol
단동위원소 질량	375.00651319 g/mol
SMILES	O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIKey	LPWVUDLZUVBQGP-DHZHZOJOSA-N
PubChem CID	6603913
ChEMBL	CHEMBL180427
DTXSID	DTXSID101017669

화학 및 물리적 성질

끓는 점	601.3±55.0 °C(Predicted)
밀도	1.594±0.06 g/cm3(Predicted)
저장 조건	Store at -20°C
용해도	DMSO: 5mg/mL 에 용해됨
pKa(산도 계수)	3.20±0.19(Predicted)
물리적 상태	고체
색상	하얀색
InChI	1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8-
InChIKey	LPWVUDLZUVBQGP-FLIBITNWSA-N
SMILES	OC(=O)C(=C/c1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O)\c3ccccc3

안전 및 규제

수질 위해 등급(WGK)	3
저장 분류	11 - Combustible Solids