3-(2-클로로페닐)-5-메틸이속사졸-4-카르보닐클로라이드

4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-

HCID 96590CAS 25629-50-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Cl
InChIKey: BPDBLWKFVXHGFT-UHFFFAOYSA-N
분자식: C11H7Cl2NO2
평균 분자량: 256.08 g/mol
단동위원소 질량: 254.98538382

이름 및 식별자

우선 이름: 4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-
IUPAC: 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
현지명: 3-(2-클로로페닐)-5-메틸이속사졸-4-카르보닐클로라이드
영어명: 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride
분자식: C11H7Cl2NO2
분자량: 256.08

이름 및 동의어

25629-50-93-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chlorideCimic chloride4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-NSC 81237EINECS 247-137-4DTXSID60865238RefChem:99529DTXCID10813668247-137-4BPDBLWKFVXHGFT-UHFFFAOYSA-N3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

이름 더 보기

3-(2-클로로페닐)-5-메틸이속사졸-4-카르보닐클로라이드BZSM2-EO-chloride chlorideCyazofamid Impurity 6LABOTEST-BB LT00848349Cloxacillin Impurity 3Cloxacillin Impurity 9Einecs247Chemicalbook-137-43-(2-chlorobenzyl) -5-methyl-4-isooxazolide chloride

3-(2-chlorophenyl)-5-methylisoxazole-4-carbonylchloride4-Isoxazolecarbonyl chloride, 3-(o-chlorophenyl)-5-methyl-MFCD000208113-(2-chlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride3-(o-Chlorophenyl)-5-methyl-4-isoxazole carbonylchlorideNSC-81237NSC81237Cloxacillin Impurity 18

데이터베이스 식별자

CAS: 25629-50-9
PubChem CID: 96590
DTXSID: DTXSID60865238
UNII: 9EML25568K
EC Number: 247-137-4
Nikkaji: J40.691K

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 43.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 275

물리화학적 성질

녹는점: 41 · 41-42°C
끓는 점: 381.7 · 381.7±42.0 °C(Predicted)
밀도: 1.381 · 1.381±0.06 g/cm3(Predicted)
증기압: 0.001 Pa · 0.001Pa at 25℃
산도 계수 (pKa): -5.8 · -5.80±0.50(Predicted)
물리적 상태: 결정질 고체
색상: 흰색에서 황백색까지
수용성: 128.2 mg/L · 128.2mg/L at 25℃
BRN: 791931 · 791931
InChI: InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3
InChIKey: BPDBLWKFVXHGFT-UHFFFAOYSA-N
SMILES: C(Cl)(C1=C(C)ON=C1C1=CC=CC=C1Cl)=O
LogP: 2.61 at · 2.61 at 25℃
EPA: 4 · 4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl- (25629-50-9)

화학적 성질

3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride is Cream solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P333+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.