4-tert-부틸-3-히드록시-2,6-자일릴아세토니트릴

4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrile

HCID 108756CAS 55699-10-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CC#N
InChIKey: OUKJZHRCKQJXSU-UHFFFAOYSA-N
분자식: C14H19NO
평균 분자량: 217.31 g/mol
단동위원소 질량: 217.14666423

이름 및 식별자

우선 이름: 4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrile
IUPAC: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile
현지명: 4-tert-부틸-3-히드록시-2,6-자일릴아세토니트릴
영어명: 4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile
분자식: C14H19NO
분자량: 217.31

이름 및 동의어

4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrileEINECS 259-766-1EC 259-766-1RefChem:526808259-766-155699-10-02-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrileOxymetazoline EP Impurity E2-(4-(tert-Butyl)-3-hydroxy-2,6-dimethylphenyl)acetonitrile4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile[4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile

이름 더 보기

4-tert-부틸-3-히드록시-2,6-자일릴아세토니트릴Hydroxymethazoline EP Impurity EOxymetazoline Hydrochloride Impurity EOxymetazoline hydrochloride EP impurity E3,4-TERT-BUTYL-3-HYDROXY-2,6-XYLYLACETONITRILEOxymetazoline Impurity 5（Oxymetazoline EP Impurity E）

Oxymetazoline Hydrochloride Imp. E (EP); Oxymetazoline Imp. E (EP); [4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile; Oxymetazoline Hydrochloride Impurity E; Oxymetazoline Impurity ESCHEMBL11460799DTXSID009710644-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylbenzeneacetonitrile4-TERT-BUTYL-2,6-DIMETHYL-3-HYDROXY PHENYLACETONITRILEMFCD11707218AKOS022506381AS-93744

데이터베이스 식별자

CAS: 55699-10-0
PubChem CID: 108756
DTXSID: DTXSID00971064
EC Number: 259-766-1
Nikkaji: J296.473B

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 44 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 283

물리화학적 성질

녹는점: 125 °C · 125 °C(Solv: ethanol (64-17-5))
끓는 점: 341.3 · 341.3±37.0 °C(Predicted)
밀도: 1.018 · 1.018±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: Chloroform (Sparingly), Ethyl Acetate (Slightly, Heated, Sonicated)
물리적 상태: 고체
산도 계수 (pKa): 11.56 · 11.56±0.28(Predicted)
색상: 흰색에서 연한 노란색
주요 응용: 소분자 약용
InChI: 1S/C14H19NO/c1-9-8-12(14(3,4)5)13(16)10(2)11(9)6-7-15/h8,16H,6H2,1-5H3
InChIKey: OUKJZHRCKQJXSU-UHFFFAOYSA-N
SMILES: N#CCc1c(c(c(cc1C)C(C)(C)C)O)C

안전 및 규제

GHS 분류

GHS Classification · 3건

H411 (99.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 107 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 30-07-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11381

Hazard Classes and CategoriesAquatic Chronic 2 (99.1%)

안전 데이터

wgk: WGK 2
Hazard Classifications: Aquatic Chronic 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile is an impurity of Oxymetazoline (O876470), a vasoconstrictor used as a nasal decongestant.

상·하류 제품 정보

상류 원료

공급사37 곳

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]

연결된 노트

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