기본 정보
- CAS
3179-10-0- 표준 SMILES
COc1ccc(/C=C/[N+](=O)[O-])cc1- InChIKey
JKQUXSHVQGBODD-VOTSOKGWSA-N- 분자식
- C9H9NO3
- 평균 분자량
- 179.17 g/mol
- 단동위원소 질량
- 179.05824315
이름 및 식별자
- 우선 이름
- trans-4-Methoxy-beta-nitrostyrene
- IUPAC
- 1-methoxy-4-[(E)-2-nitroethenyl]benzene
- 현지명
- 4-메톡시-베타-니트로스티렌
- 영어명
- 4-METHOXY-BETA-NITROSTYRENE
- 분자식
- C9H9NO3
- 분자량
- 179.17
이름 및 동의어
5576-97-6trans-4-Methoxy-beta-nitrostyreneRefChem:933274627-574-03179-10-0(E)-1-methoxy-4-(2-nitrovinyl)benzene1-methoxy-4-(2-nitrovinyl)benzene1-Methoxy-4-[(E)-2-nitroethenyl]benzene1-(4-Methoxyphenyl)-2-nitroethylenep-(2-Nitrovinyl)anisole1-(4-methoxyphenyl)-2-nitroethene1-methoxy-4-(2-nitroethenyl)benzene
이름 더 보기
4-메톡시-베타-니트로스티렌AKOS BBS-000066184-Methoxy-nitrostyrene4-METHOXY-B-NITROSTYRENE4-METHOXY-W-NITROSTYRENE4-Methoxy-β-nitrostyrene4-METHOXY-BETA-NITROSTYRENE4'-METHOXY-BETA-NITROSTYRENE4-METHOXY-OMEGA-NITROSTYRENE4-[(E)-2-Nitroethenyl]anisole
2'-Nitro vinyl anisole4-(2-Nitrovinyl)anisole4-Methoxy-ss-nitrostyreneMFCD00024826Anisylidenenitromethane1-methoxy-4-[(E)-2-nitrovinyl]benzeneSCHEMBL4910944-Methoxy-.beta.-nitrostyrene
데이터베이스 식별자
- CAS
3179-10-0、5576-97-6- PubChem CID
- 697963
- DTXSID
DTXSID00879773- ChEMBL
CHEMBL231046- ChEBI
CHEBI:173843- EC Number
- 627-574-0
- Nikkaji
- J316.180C、J450.248E
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 55.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 190
실험 및 물리화학적 성질
LogP2.20
Melting Point88 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 86 · 86-88 °C(lit.)
- 끓는 점
- 317 · 317.0±17.0 °C(Predicted)
- 밀도
- 1.189 · 1.189±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 25 mg/mL, · 클로로포름: 용해성25mg/mL, 투명, 노란색
- BRN
- 2047935 · 2047935
- InChI
- 1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+
- InChIKey
- JKQUXSHVQGBODD-VOTSOKGWSA-N
- SMILES
- [H]\C(=C(\[H])[N+]([O-])=O)c1ccc(OC)cc1
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2909309090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm；Extracellular
응용 분야
용도trans-4-Methoxy-β-nitrostyrene acts as guest molecule and forms guest molecules forming co-crystal phases with the d-form of robust syndiotactic polystyrene (sPS). It may be employed as a Michael acceptor in the synthesis of proline based chiral ionic liquid catalysts with two five-membered unsaturated aza-heterocycles.
일반 설명trans-4-Methoxy-β-nitrostyrene participates in the Michael reaction on carbapenam intermediate.
상·하류 제품 정보
상류 원료
공급사51 곳
관련 반응
5건
화합물 노트
불러오는 중…