Isoxazole-5-carbonyl chloride

HCID 2736707CAS 62348-13-4

기본 정보

표준 SMILES: O=C(Cl)c1ccno1
InChIKey: NASLINFISOTVJJ-UHFFFAOYSA-N
분자식: C4H2ClNO2
평균 분자량: 131.52 g/mol
단동위원소 질량: 130.97740598

이름 및 식별자

우선 이름: Isoxazole-5-carbonyl chloride
IUPAC: 1,2-oxazole-5-carbonyl chloride
영어명: Isoxazole-5-carbonyl chloride
분자식: C4H2ClNO2
분자량: 131.52

이름 및 동의어

Isoxazole-5-carbonyl chloride62348-13-4DTXSID20371542RefChem:150158DTXCID40322576627-743-9NASLINFISOTVJJ-UHFFFAOYSA-N1,2-oxazole-5-carbonyl chloride5-isoxazolecarbonyl chlorideMFCD00067868Isoxazole-5-carbonylchlorideSCHEMBL193873

이름 더 보기

BUTTPARK 27\08-42TIMTEC-BB SBB005469ISOXAZOLE-5-CARBONYCHLORIDEIsoxazole-5-carbonychlordieIsoxazole-5-carbonylchloride,97%Isoxazole-5-carbonylchloride,techIsoxazole-5-carbonyl chloride 97%

AKOS005254597PS-108025-ISOXAZOLECARBOXYLIC ACID CHLORIDED82349J-6401535-Isoxazolecarbonylchlorideisoxazole-isoxazole-5-carboxylic acid chloride

데이터베이스 식별자

CAS: 62348-13-4
PubChem CID: 2736707
DTXSID: DTXSID20371542
EC Number: 627-743-9
Nikkaji: J1.386.883B

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 43.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 106

물리화학적 성질

끓는 점: 167 · 167-168 °C(lit.)
밀도: 1.362 g/mL · 1.362 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4980(lit.)
인화점: 190 °F · 190 °F
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): -4.58 · -4.58±0.50(Predicted)
물리적 상태: 액체
색상: 갈색
BRN: 4375023 · 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

GHS Classification · 4건

Danger

H314 (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.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
HS 번호: 2934999090
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
위험 참고 사항: Harmful/Corrosive/Moisture Sensitive
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도Isoxazole-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.