3-Methylisoxazole-5-carboxylic acid ethyl ester

HCID 10329487

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 63366-79-0
표준 SMILES: CCOC(=O)c1cc(C)no1
InChIKey: LPMIZTNZMHVVSS-UHFFFAOYSA-N
분자식: C7H9NO3
평균 분자량: 155.15 g/mol
단동위원소 질량: 155.05824315

이름 및 식별자

우선 이름: 3-Methylisoxazole-5-carboxylic acid ethyl ester
IUPAC: ethyl 3-methyl-1,2-oxazole-5-carboxylate
영어명: 5-Isoxazolecarboxylicacid,3-methyl-,ethylester(6CI,7CI,9CI)
분자식: C7H9NO3
분자량: 155.15

이름 및 동의어

3-methylisoxazole-5-carboxylic acid ethyl esterRefChem:504271865-153-5Ethyl 3-Methylisoxazole-5-carboxylate63366-79-0Ethyl 3-methyl-1,2-oxazole-5-carboxylate5-ISOXAZOLECARBOXYLIC ACID, 3-METHYL-, ETHYL ESTERMFCD116566153-methyl-isoxazole-5-carboxylic acid ethyl ester3-Methyl-5-isoxazolecarboxylic acid ethyl esterethyl3-methylisoxazole-5-carboxylate3-methyl-isoxazole-5-carboxyl

이름 더 보기

3-Methyl-5-Isoxazolecarboxylic acid, ethyl ester5-Isoxazolecarboxylicacid, 3-methyl-, ethyl ester5-Isoxazolecarboxylicacid,3-methyl-,ethylester(6CI,7CI,9CI)

SCHEMBL1800827DTXSID70438119LPMIZTNZMHVVSS-UHFFFAOYSA-NALBB-014296BBL004014STK510032AKOS005174252AS-5345

데이터베이스 식별자

CAS: 63366-79-0
PubChem CID: 10329487
DTXSID: DTXSID70438119
EC Number: 865-153-5
Nikkaji: J1.924.536E

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 27 · 27-28℃
끓는 점: 243.3 · 243.3±20.0 °C(Predicted)
밀도: 1.139 · 1.139±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): -3.24 · -3.24±0.50(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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