Phenethyl Isothiocyanate
Benzene, (2-isothiocyanatoethyl)- · PHENYLETHYL ISOTHIOCYANATE · 2-PHENYLETHYL ISOTHIOCYANATE · (?)-Equol · AKOS B016323 · 1-(2-ISOTHIOCY · Phenylaethylsenfoel · 7-Dihydroxyisoflavan
식별자 및 물리적 특성
| CAS No. | 2257-09-2 |
|---|---|
| 분자식 | C9H9NS |
| 평균 분자량 | 163.24 g/mol |
| 단동위원소 질량 | 163.04557029 g/mol |
| SMILES | S=C=NCCc1ccccc1 |
| InChIKey | IZJDOKYDEWTZSO-UHFFFAOYSA-N |
| PubChem CID | 16741 |
| ChEMBL | CHEMBL151649 |
| ChEBI | CHEBI:351346 |
| EC No. | 218-855-5 |
| DTXSID | DTXSID5021120 |
화학 및 물리적 성질
| XLogP | 3.5 |
|---|---|
| 극성 표면적 | 44.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 144 |
| 물질 분류 | Nitrogen Compounds -> Isothiocyanates |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 향료 | Fragrance Ingredient (Phenethyl isothiocyanate) -> IFRA transparency List |
| LogP(분배 계수) | 3.470 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.087-1.0971.094 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 110 mg/L @ 20 °C (exp)Insoluble in waterSoluble in triacetin and heptaneSoluble (in ethanol)DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml |
| 끓는 점 | 139.00 to 140.00 °C. @ 11.00 mm Hg139-140 °C75 °C0.25 mm Hg |
| 증기압 | 0.01 [mmHg] |
| 굴절률 | 1.586-1.590n20/D 1.5888(lit.) |
| Physical Description | Colorless to pale yellow liquid[Merck Index] Clear colorless liquid[Sigma-Aldrich MSDS]Nearly Colourless liquidStrong green irritating aroma |
| 녹는점 | 143~145℃ |
| FEMA | 4014 | PHENETHYL ISOTHIOCYANATE |
| 인화점 | >230 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 액체 |
| 색상 | 무색~황색으로 투명함 |
| 비중 | 1.09 |
| 냄새 | 프로필렌 글리콜 중 0.01%. 녹색 양 고추 냉이 구스베리 물냉이 |
| 향취 유형 | 유황의 |
| 생물학적 소스 | synthetic |
| 용해도 | 불용성 |
| Merck | 14,7226 |
| JECFA Number | 1563 |
| BRN | 2084162 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 |
| InChIKey | IZJDOKYDEWTZSO-UHFFFAOYSA-N |
| SMILES | S=C=NCCc1ccccc1 |
| LogP(분배 계수) | 3.47 |
| NIST | Benzene, (2-isothiocyanatoethyl)-(2257-09-2) |
| EPA | Benzene, (2-isothiocyanatoethyl)- (2257-09-2) |
화학적 성질
Phenethyl isothiocyanate has a strong green irritating odor.
안전 및 규제
| GHS 분류 | WarningH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1643 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzene, (2-isothiocyanatoethyl)-Benzene, (2-isothiocyanatoethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment |
| 유해성 요약 | Causes inflammation or scarring of the bladder in acute oral studies of rats[RTECS] Safe when used as a flavoring agent in food[EFSA] A skin and strong eye irritantMay cause skin and respiratory sensitizationHarmful by ingestion, inhalation, and skin absorption[Sigma-Aldrich MSDS] See Methyl isothiocyanate and Phenyl isothiocyanate. |
| Hazard Classes and Categories | Acute Tox. 4 (> 99.9%) |
| 유해 작용 | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NX9115000 |
| 운송 번호(UN) | UN 2206 6.1/PG 3 |
| 독성 | LD50 in mice (mg/kg): 700 orally150 s.c.50 i.v. (Lichtenstein) |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 20/21/22-36/37/38-42-42/43 |
| 위험 표시 | Xn |
| 안전 문구(S) | 23-26-36-36/37 |
용도
개요
Phenethyl isothiocyanate is a naturally occurring isothiocyanate in cruciferous vegetables. Phenethyl isothiocyanate is a chemopreventive agent. It inhibits cancer cell growth by arresting the cell cycle and inducing apoptosis in various human cancer cell models.
용도
Flavor ingredient; provides the hot or burning sensation in horseradish. Phenethyl isothiocyanate (PEITC)，one of the major compounds from dietary cruciferousvegetables，has been found to have antitumor properties and therefore could generate special interest for the development of chemopreventive andor chemotherapeutic agent for human cancers.
일반 설명
Phenethyl isothiocyanate, an organic isothiocyanate, is a cruciferous vegetable ingredient present as a glucosinolate in cabbage, turnips, radishes, etc. It is a well-known chemopreventive agent reported to be effective against cancers affecting the lung, breast, pancreas, prostate and so on.
제조 및 합성 방법
제조 방법
Prepared by hydrolysis of gluconasturtiin, an abundant natural product present in cruciferous vegetables.