이소티오시안산이소프로필에스테르
이소티오시안산이소프로필에스테르 · 아이소프로필 아이소티오사이안산 · IPNCS · Isopropyl isothiocya · Maribavir Impurity 70 · Isothiocyanato-2-propane · ISOPROPYL ISOTHIOCYANATE · 2-ISOTHIOCYANATO-PROPANE
식별자 및 물리적 특성
| CAS No. | 2253-73-8 |
|---|---|
| 분자식 | C4H7NS |
| 평균 분자량 | 101.17 g/mol |
| 단동위원소 질량 | 101.02992022 g/mol |
| SMILES | CC(C)N=C=S |
| InChIKey | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
| PubChem CID | 75263 |
| ChEMBL | CHEMBL2208211 |
| EC No. | 218-851-3 |
| DTXSID | DTXSID60177045 |
| 현지명 | 이소티오시안산이소프로필에스테르 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 44.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 71.6 |
| SpringerMaterials Properties | Coriolis coupling |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.947-0.9550.948 g/mL at 25 °C (lit.) |
| 용해도 | Very slightly soluble in waterfreely soluble in etherSoluble (in ethanol) |
| 끓는 점 | 68-70 °C (67 mm Hg)29-30 °C/10 mmHg (lit.) |
| 굴절률 | 1.489-1.497n20/D 1.493(lit.) |
| Physical Description | Colourless liquidPenetrating mustard-like aroma |
| 녹는점 | 168-170 °C |
| FEMA | 4425 | ISOPROPYL ISOTHIOCYANATE |
| 인화점 | 104 °F |
| 저장 조건 | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| 물리적 상태 | 투명한 액체 |
| 비중 | 0.95 |
| 색상 | Colorless to Light orange to Yellow |
| 냄새 | 프로필렌 글리콜 중 0.01%. 매운 겨자 |
| 향취 유형 | 마늘 냄새 |
| 용해도 | 메탄올과 혼합 가능. 물에서 가수분해됩니다. |
| JECFA Number | 1888 |
| BRN | 1739163 |
| InChI | 1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 |
| InChIKey | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
| SMILES | CC(C)N=C=S |
| LogP(분배 계수) | 1.82 |
| NIST | Isopropyl isothiocyanate(2253-73-8) |
안전 및 규제
| GHS 분류 | DangerH226 (95.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 26-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32690 |
| Hazard Classes and Categories | Flam. Liq. 3 (95.8%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 1993 3/PG 3 |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 10-36/37/38-23/24/25 |
| 위험 표시 | Xi,T |
| 안전 문구(S) | 16-26-36-45-38-36/37/39-28A |
| 포장분류 | III |
| 위험 등급 | 8Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 3 - Flammable liquids |
용도
출처
Reported found in Brussel sprouts, Chinese cabbage, Japanese horseradish, and wasabi.
용도
Isopropyl isothiocyanate is used as is an antimicrobial agent. It is also used as medicinal intermediate.
일반 설명
Isopropyl isothiocyanate is an isothiocyanate derivative. It has been identified as one of the volatile components in the following:seed kernel and leaf of Moringa peregrina (Forssk.) Fiori, Agricolt1essential oil isolated from Upland Wasabi hydrodistillates of hedge mustard (Sysimbrium officinale)Molecular conformations of isopropyl isothiocyanate in gas phase have been determined by electron diffraction studies. It has been synthesized by employing isopropyl amine as a starting reagent.