메틸(S)-(+)-45-DIHYDRO-2-페닐-4-
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
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기본 정보
- CAS
78715-83-0- 표준 SMILES
COC(=O)[C@@H]1COC(c2ccccc2)=N1- InChIKey
DVPGDAXTDJUMAS-VIFPVBQESA-N- 분자식
- C11H11NO3
- 평균 분자량
- 205.21 g/mol
- 단동위원소 질량
- 205.07389321
이름 및 식별자
- 우선 이름
- Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
- IUPAC
- methyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
- 현지명
- 메틸(S)-(+)-45-DIHYDRO-2-페닐-4-
- 영어명
- METHYL (S)-(+)-4 5-DIHYDRO-2-PHENYL-4-
- 분자식
- C11H11NO3
- 분자량
- 205.21
이름 및 동의어
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylateRefChem:812426623-307-778715-83-0Methyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate(S)-Methyl 2-phenyl-4,5-dihydrooxazole-4-carboxylateSCHEMBL12245522DTXSID70454273DVPGDAXTDJUMAS-VIFPVBQESA-NMFCD02683520AKOS015894008AS-47219
이름 더 보기
메틸(S)-(+)-45-DIHYDRO-2-페닐-4-METHYL (S)-(+)-4 5-DIHYDRO-2-PHENYL-4-METHYL (S)-(+)-4,5-DIHYDRO-2-PHENYL-4-OX4-Oxazolecarboxylic acid, 4,5-dihydro-2-phenyl-, methyl ester, (4S)-(S)-2-Phenyl-4,5-dihydrooxazole-4-carboxylic Acid Methyl Ester (~60% ee)
F12708methyl (S)-2-phenyl-2-oxazoline-4-carboxylateF512996(S)-Methyl2-phenyl-4,5-dihydrooxazole-4-carboxylateMethyl (s)-2-phenyl-4,5-dihydrooxazole-4-carboxylatemethyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylateMethyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate, 96%
데이터베이스 식별자
- CAS
78715-83-0- PubChem CID
- 11074512
- DTXSID
DTXSID70454273- EC Number
- 623-307-7
- Nikkaji
- J918.178D
물성
구조 계산 물성보충 중
- XLogP
- 1.6
- 극성 표면적
- 47.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 269
물리화학적 성질
- 끓는 점
- 131 · 131-132 °C/2 mmHg (lit.)
- 밀도
- 1.2 g/mL · 1.2 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.55(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 클로로포름(난용성), DMSO (약간 용해됨), 메탄올 (약간 용해됨)
- 물리적 상태
- 기름
- 색상
- 옅은 노랑
- InChI
- 1S/C11H11NO3/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1
- InChIKey
- DVPGDAXTDJUMAS-VIFPVBQESA-N
- SMILES
- COC(=O)[C@@H]1COC(=N1)c2ccccc2
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도(S)-2-Phenyl-4,5-dihydrooxazole-4-carboxylic Acid Methyl Ester is useful in the synthesis of oxazoline based organocatalysts.
관련 반응
4건
화합물 노트
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