Isopropyl Isothiocyanate (HCID 75263)

개요

isolated from Sisymbrium officinale; structure in first source

이름 및 식별자

우선 이름: Isopropyl Isothiocyanate
IUPAC: 2-isothiocyanatopropane
현지명: 이소티오시안산이소프로필에스테르
영어명: Isopropyl isothiocyanate
분자식: C4H7NS
분자량: 101.17

이름 및 동의어

Isopropyl isothiocyanate2253-73-82-IsothiocyanatopropanePutranjivine46561PKP9TFEMA NO. 4425DTXSID60177045RefChem:149823DTXCID4099536218-851-3isopropylisothiocyanatePropane, 2-isothiocyanato-

이름 더 보기

이소티오시안산이소프로필에스테르아이소프로필 아이소티오사이안산Maribavir Impurity 70Isothiocyanato-2-propaneIsopropylIsothiocyanate>Isopropyl isothiocyate, 99%Isopropyl isothiocyanate 97%

Isothiocyanic Acid Isopropyl EsterIsothiocyanic acid, isopropyl esterMFCD00037830propan-2-isothiocyanateipncsisopropyl isothiocya2-Isothiocyanatopropane; 2-Propyl isothiocyanate; Isopropyl isothiocyanate; Putranjivin; Putranjivine2-isothiocyanato-propane

데이터베이스 식별자

CAS: 2253-73-8
PubChem CID: 75263
DTXSID: DTXSID60177045
ChEMBL: CHEMBL2208211
UNII: 46561PKP9T
EC Number: 218-851-3
Nikkaji: J33.556H

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 44.5 Å²
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

실험 및 물리화학적 성질

SpringerMaterials PropertiesCoriolis coupling

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.947-0.955

Solubility · 2건

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point68-70 °C (67 mm Hg)

Refractive Index1.489-1.497

물리화학적 성질

녹는점: 168 · 168-170 °C
끓는 점: 29 · 29-30 °C/10 mmHg (lit.)
밀도: 0.948 g/mL · 0.948 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.493(lit.)
FEMA: 4425 · 4425 | ISOPROPYL ISOTHIOCYANATE
인화점: 104 °F · 104 °F
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
물리적 상태: 투명한 액체
Specific Gravity: 0.95 · 0.95
색상: Colorless to Light orange to Yellow
냄새: 0.01 % · 프로필렌 글리콜 중 0.01%. 매운 겨자
냄새 유형: 마늘 냄새
수용성: 메탄올과 혼합 가능. 물에서 가수분해됩니다.
JECFA Number: 1888 · 1888
BRN: 1739163 · 1739163
InChI: 1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
InChIKey: VHBFEIBMZHEWSX-UHFFFAOYSA-N
SMILES: CC(C)N=C=S
LogP: 1.82 · 1.82
NIST: Isopropyl isothiocyanate(2253-73-8)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (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.

유해성 정보

Regulatory InformationStatus: Active Update: 26-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32690

Hazard Classes and CategoriesFlam. Liq. 3 (95.8%)

안전 데이터

wgk: 3
ridadr: UN 1993 3/PG 3
HS 번호: 29309090
risk_code: 10-36/37/38-23/24/25
hazard_code: Xi,T
safety_code: 16-26-36-45-38-36/37/39-28A
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

Use ClassificationFlavoring Agents -> JECFA Flavorings Index

응용 분야 · 3건

출처Reported found in Brussel sprouts, Chinese cabbage, Japanese horseradish, and wasabi.

용도Isopropyl isothiocyanate is used as is an antimicrobial agent. It is also used as medicinal intermediate.

일반 설명Isopropyl 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.