Isoxazole-5-carbonyl chloride

BUTTPARK 27\08-42 · TIMTEC-BB SBB005469 · ISOXAZOLE-5-CARBONYCHLORIDE · Isoxazole-5-carbonychlordie · 5-ISOXAZOLECARBONYL CHLORIDE · Isoxazole-5-carbonyl chloride · 1,2-oxazole-5-carbonyl chloride · Isoxazole-5-carbonylchloride,97%

https://huagongshe.com/ko/chemical/2736707

식별자 및 물리적 특성

CAS No.	62348-13-4
분자식	C4H2ClNO2
평균 분자량	131.52 g/mol
단동위원소 질량	130.97740598 g/mol
SMILES	O=C(Cl)c1ccno1
InChIKey	NASLINFISOTVJJ-UHFFFAOYSA-N
PubChem CID	2736707
EC No.	627-743-9
DTXSID	DTXSID20371542

화학 및 물리적 성질

XLogP	1.2
극성 표면적	43.1
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	1
무거운 원자 수	8
형식 전하	0
복잡도	106
끓는 점	167-168 °C(lit.)
밀도	1.362 g/mL at 25 °C(lit.)
굴절률	n20/D 1.4980(lit.)
인화점	190 °F
저장 조건	Inert atmosphere,Room Temperature
pKa(산도 계수)	-4.58±0.50(Predicted)
물리적 상태	액체
색상	갈색
BRN	4375023
InChI	1S/C4H2ClNO2/c5-4(7)3-1-2-6-8-3/h1-2H
InChIKey	NASLINFISOTVJJ-UHFFFAOYSA-N
SMILES	ClC(=O)c1ccno1

안전 및 규제

GHS 분류	DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard Classes and Categories	Skin Corr. 1B (100%)
수질 위해 등급(WGK)	3
운송 번호(UN)	UN 3265 8/PG 2
관세 코드	2934999090
위험 문구(R)	34
위험 표시	C
안전 문구(S)	26-36/37/39-45
포장분류	II
위험 등급	8Eye Dam. 1Skin Corr. 1B
위험 참고 사항	Harmful/Corrosive/Moisture Sensitive
저장 분류	8A - Combustible corrosive hazardous materials

용도

Isoxazole-5-carbonyl chloride can undergo reaction with 1-benzhydrylpiperazine to give the corresponding 1-benzhydrylpiperazine derivative, which may be used in the treatment of cancer. It can also be used in the synthesis of N-Isoxazole-5-carbonyl-1,3-diphenyl-5-amino-1H-pyrazole, which can act like potent agent in the treatment of neurological and psychiatric illness.