4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
기본 정보
- CAS
16251-45-9- 표준 SMILES
C[C@@H]1NC(=O)O[C@@H]1c1ccccc1- InChIKey
PPIBJOQGAJBQDF-CBAPKCEASA-N- 분자식
- C10H11NO2
- 평균 분자량
- 177.2 g/mol
- 단동위원소 질량
- 177.07897859
이름 및 식별자
- 우선 이름
- 4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
- IUPAC
- (4S,5R)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
- 영어명
- (4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone
- 분자식
- C10H11NO2
- 분자량
- 177.2
이름 및 동의어
16251-45-9(4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone(4S,5R)-4-methyl-5-phenyl-1,3-oxazolidin-2-one2-Oxazolidinone, 4-methyl-5-phenyl-, (4S,5R)-4KSX5DI61K4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-2-Oxazolidinone, 4-methyl-5-phenyl-, (4S-cis)-2-Oxazolidinone, 4-methyl-5-phenyl-, (4S,5R)-(-)-RefChem:525356846-836-7(4S,5R)-4-Methyl-5-phenyloxazolidin-2-oneMFCD00066226
이름 더 보기
(4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone 99%TB-2041(4S,5R)-(-)-4-Methyl-5-Phenyl-2-(4S,5R)-(-)-4-METHYL-5-PHENYLOXAZOLIDIN-5R)-(-)-4-METHYL-5-PHENYL-2-OXAZOLIDINONE(4S,5R)-(-)-4-Methyl-5-Phenyl-2-Oxazolidone2-Oxazolidinone, 4-Methyl-5-Phenyl-,(4S-Cis-(4S,5R)-(-)-4-METHYL-5-PHENYLOXAZOLIDIN-2-ONE
28044-22-6(4S,5r)-4-methyl-5-phenyl-2-oxazolidinone2-Oxazolidinone, 4-methyl-5-phenyl-, cis-cis-4-Methyl-5-phenyloxazolidin-2-one4-Methyl-5-phenyl-2-oxazolidinone, cis-PZO2G7843G(4S,5R)-4-methyl-5-phenyl-oxazolidin-2-one2-Oxazolidinone, 4-methyl-5-phenyl-, (4R,5S)-rel-
데이터베이스 식별자
- CAS
16251-45-9、28044-22-6、77943-39-6- PubChem CID
- 853161
- DTXSID
DTXSID40864668- UNII
- 4KSX5DI61K、PZO2G7843G
- EC Number
- 846-836-7
- Nikkaji
- J411.517A
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 38.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 199
물리화학적 성질
- 녹는점
- 121 · 121-123 °C(lit.)
- 끓는 점
- 309.12 °C · 309.12°C (rough estimate)
- 밀도
- 1.1607 · 1.1607 (rough estimate)
- 굴절률
- 1.5168 · 1.5168 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 12.35 · 12.35±0.60(Predicted)
- 물리적 상태
- 고체
- 색상
- 회백색
- InChI
- InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9-/m0/s1
- InChIKey
- PPIBJOQGAJBQDF-CBAPKCEASA-N
- SMILES
- O1[C@H](C2=CC=CC=C2)[C@H](C)NC1=O
화학적 성질
white crystals
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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.
유해성 정보
Regulatory Information2-Oxazolidinone, 4-methyl-5-phenyl-, (4S,5R)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
안전 데이터
- wgk
- 3
- HS 번호
- 2934999090
- safety_code
- 24/25-25-24
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도(4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone may be used to synthesize (4S,5R)-N-tert-butyloxycarbonyl)-4-methyl-5-carboxy-2-oxazolidinone and (+)-pumiliotoxin B.
관련 반응
30건
화합물 노트
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