4-(Bromoacetyl)-5-methyl-3-phenylisoxazole

HCID 2735531CAS 104777-39-1

기본 정보

표준 SMILES: Cc1onc(-c2ccccc2)c1C(=O)CBr
InChIKey: QKOOGOQWNSWJFQ-UHFFFAOYSA-N
분자식: C12H10BrNO2
평균 분자량: 280.12 g/mol
단동위원소 질량: 278.98949066

이름 및 식별자

우선 이름: 4-(Bromoacetyl)-5-methyl-3-phenylisoxazole
IUPAC: 2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
영어명: 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one
분자식: C12H10BrNO2
분자량: 280.12

이름 및 동의어

4-(bromoacetyl)-5-methyl-3-phenylisoxazoleRefChem:515292622-899-4104777-39-12-bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethanone2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethan-1-oneMFCD001739024-Bromoacetyl-5-methyl-3-phenylisoxazole2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)ethanone4-(bromoacetyl)-5-methyl-3-phenylisoxasole

이름 더 보기

BUTTPARK 43\57-074-(Bromoacetyl)-5-methyl-3-phenylisoxazole 97%Ethanone, 2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)-2-BROMO-1-(5-METHYL-3-PHENYLISOXAZOLE-4-YL)ETHAN-1-ONE

Ethanone,2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)-SCHEMBL1260319DTXSID00370775QKOOGOQWNSWJFQ-UHFFFAOYSA-NSBB079725AKOS015912103AS-8864CS-0313753

데이터베이스 식별자

CAS: 104777-39-1
PubChem CID: 2735531
DTXSID: DTXSID00370775
EC Number: 622-899-4
Nikkaji: J3.281.902H

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: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 253

물리화학적 성질

녹는점: 46 °C · 46 °C
끓는 점: 402.5 · 402.5±45.0 °C(Predicted)
밀도: 1.461 · 1.461±0.06 g/cm3(Predicted)
인화점: 110 °C · >110°C
산도 계수 (pKa): -4.52 · -4.52±0.50(Predicted)
물리적 상태: powder
InChI: 1S/C12H10BrNO2/c1-8-11(10(15)7-13)12(14-16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey: QKOOGOQWNSWJFQ-UHFFFAOYSA-N
SMILES: Cc1onc(-c2ccccc2)c1C(=O)CBr