3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

HCID 2736581CAS 69399-79-7

기본 정보

표준 SMILES: Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Cl
InChIKey: XJCUKCOLGJDGGN-UHFFFAOYSA-N
분자식: C11H6Cl2FNO2
평균 분자량: 274.07 g/mol
단동위원소 질량: 272.97596201

이름 및 식별자

우선 이름: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
IUPAC: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
영어명: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
분자식: C11H6Cl2FNO2
분자량: 274.08

이름 및 동의어

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chlorideFcimic chlorideFcmic chloride93Q1R37JBYEINECS 273-987-0UNII-93Q1R37JBYDTXSID402195184-Isoxazolecarbonyl chloride, 3-(2-chloro-6-fluorophenyl)-5-methyl-RefChem:92171DTXCID90142009XJCUKCOLGJDGGN-UHFFFAOYSA-N69399-79-7

이름 더 보기

3-(2-Chloro-6-Fluorophenyl)-5-Methylis3-(2-Chloro-6-fluorophenyl)-5-Methylisoxazol-4-oyl Chloride3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBONYL CHL3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl ...4-Isoxazolecarbonylchloride, 3-(2-chloro-6-fluorophenyl)-5-Methyl-3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonylchloride97%3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride 97%3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid chloride

3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride3-(2-Chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carbonyl chlorideMFCD000556503-(2-CHLORO-6-FLUOROPHENYL)-5-METHYL ISOXAZOLE-4-CARBONYL CHLORIDE3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonylchloride3-(6-chloro-2-fluorophenyl)-5-methylisoxazole-4-carbonyl chlorideCloxacillin Impurity N2SCHEMBL1065677

데이터베이스 식별자

CAS: 69399-79-7
PubChem CID: 2736581
DTXSID: DTXSID40219518
UNII: 93Q1R37JBY
EC Number: 273-987-0
Nikkaji: J308.940A

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 43.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 305

물리화학적 성질

녹는점: 48 °C · 48 °C
끓는 점: 368.3 · 368.3±42.0 °C(Predicted)
밀도: 1.445 · 1.445±0.06 g/cm3(Predicted)
증기압: 0.002 Pa · 0.002Pa at 25℃
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -6.74 · -6.74±0.50(Predicted)
물리적 상태: 고체
색상: Faint beige to faint yellow
수용성: 68.42 mg/L · 68.42mg/L at 25℃
BRN: 6867336 · 6867336
InChI: InChI=1S/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3
InChIKey: XJCUKCOLGJDGGN-UHFFFAOYSA-N
SMILES: C(Cl)(C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)=O
LogP: 2.81 at · 2.81 at 25℃

화학적 성질

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride is White to yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]

P260, P261, P262, P264, P264+P265, P270, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P361+P364, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.