5-페닐-이속사졸-3-카르복실산메틸에스테르

Methyl 5-phenyl-1,2-oxazole-3-carboxylate

HCID 905953

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 51677-09-9
표준 SMILES: COC(=O)c1cc(-c2ccccc2)on1
InChIKey: XMPLCJOQBDGMKT-UHFFFAOYSA-N
분자식: C11H9NO3
평균 분자량: 203.19 g/mol
단동위원소 질량: 203.05824315

이름 및 식별자

우선 이름: Methyl 5-phenyl-1,2-oxazole-3-carboxylate
IUPAC: methyl 5-phenyl-1,2-oxazole-3-carboxylate
현지명: 5-페닐-이속사졸-3-카르복실산메틸에스테르
영어명: 5-PHENYL-ISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTER
분자식: C11H9NO3
분자량: 203.19

이름 및 동의어

methyl 5-phenyl-1,2-oxazole-3-carboxylateRefChem:817175899-824-9Methyl 5-phenylisoxazole-3-carboxylate51677-09-9Methyl 5-phenyl-3-isoxazolecarboxylate5-Phenyl-isoxazole-3-carboxylic acid methyl esterMFCD021595533-Isoxazolecarboxylic acid, 5-phenyl-, methyl ester5-PHENYL-3-ISOXAZOLECARBOXYLIC ACID METHYL ESTERChemDiv2_001475SCHEMBL69157

이름 더 보기

5-페닐-이속사졸-3-카르복실산메틸에스테르AKOS BBS-00002559TIMTEC-BB SBB0096845-phenylisoxazole-3-carboxylate3-(Methoxycarbonyl)-5-phenylisoxazole

MLS000528812F1727-0213SCHEMBL6970965CHEMBL1562885DTXSID10358625AKOS B024670ART-CHEM-BB B024670HMS1373D01

데이터베이스 식별자

CAS: 51677-09-9
PubChem CID: 905953
DTXSID: DTXSID10358625
ChEMBL: CHEMBL1562885
EC Number: 899-824-9
Nikkaji: J68.560G

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 226

물리화학적 성질

녹는점: 81 °C · 81°C
끓는 점: 370.2 · 370.2±30.0 °C(Predicted)
밀도: 1.204 · 1.204±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -6.43 · -6.43±0.28(Predicted)
물리적 상태: solid
InChI: 1S/C11H9NO3/c1-14-11(13)9-7-10(15-12-9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey: XMPLCJOQBDGMKT-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(on1)-c2ccccc2

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.