5-메틸-3-페닐이속사졸-4-카르보닐클로라이드

5-Methyl-3-phenylisoxazole-4-carbonyl chloride

HCID 85624CAS 16883-16-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1onc(-c2ccccc2)c1C(=O)Cl
InChIKey: HXEVQMXCHCDPSO-UHFFFAOYSA-N
분자식: C11H8ClNO2
평균 분자량: 221.64 g/mol
단동위원소 질량: 221.02435618

이름 및 식별자

우선 이름: 5-Methyl-3-phenylisoxazole-4-carbonyl chloride
IUPAC: 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
현지명: 5-메틸-3-페닐이속사졸-4-카르보닐클로라이드
영어명: 5-Methyl-3-phenylisoxazole-4-carbonyl chloride
분자식: C11H8ClNO2
분자량: 221.64

이름 및 동의어

5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-23-Phenyl-5-methylisoxazole-4-carbonyl chlorideDTXSID605766397OT2T1W6VDTXCID7031452PMICCRefChem:504887240-915-45-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride4-Isoxazolecarbonyl chloride, 5-methyl-3-phenyl-MFCD00052205

이름 더 보기

5-메틸-3-페닐이속사졸-4-카르보닐클로라이드PMIC CHLORIDEBUTTPARK 43\57-11Idarubicin Impurity 235-Methyl-3-Phenylisoxazole-4-C5-Methyl-3-phenyl-4-isoxazolyl chloride5-METHYL-3-PHENYL-4-CHLOROCARBONYL ISOXAZOLE5-methyl-3-phenyl-4-isoxazolecarbonylchloridMethyl-3-phenylisoxazole-4-carbonyl chloride5-Methyl-3-phenyl-4-isoxazolecarbonylchloride

5-Methyl-3-phenyl-4-isoxazolylcarbonyl chloride5-Methyl-3-phenyl-isoxazole-4-carbonyl chloride3-phenyl-5-methyl-4-isoxazolecarbonyl chlorideIdarubicin Impurity 3UNII-97OT2T1W6VEINECS 240-915-45-Methyl-3-phenylisoxazole-4-carbonylchloride5-methyl-3-phenyl-4-isoxazolecarbonyl chloride

데이터베이스 식별자

CAS: 16883-16-2
PubChem CID: 85624
DTXSID: DTXSID6057663
ChEMBL: CHEMBL3560398
UNII: 97OT2T1W6V
EC Number: 240-915-4
Nikkaji: J24.406F

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 43.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 241

물리화학적 성질

녹는점: 24 °C · 24 °C
끓는 점: 115 · 115-117 °C(Press: 3 Torr)
밀도: 1.27 · 1.27
증기압: 0.007 Pa · 0.007Pa at 25℃
인화점: 100 · >100
용해도: 메탄올에 용해됨
물리적 상태: powder to lump
산도 계수 (pKa): -4.78 · -4.78±0.50(Predicted)
색상: 흰색에서 밝은 노란색
수용성: 701.8 mg/L · 701.8mg/L at 25℃
InChI: InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey: HXEVQMXCHCDPSO-UHFFFAOYSA-N
SMILES: C(Cl)(C1=C(C)ON=C1C1=CC=CC=C1)=O
LogP: 1.97 at · 1.97 at 25℃
EPA: 4 · 4-Isoxazolecarbonyl chloride, 5-methyl-3-phenyl- (16883-16-2)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (94.7%): 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 19 reports by companies from 4 notifications to the ECHA C&L Inventory.