Isopropyl Isothiocyanate (HCID 75263)

概要

isolated from Sisymbrium officinale; structure in first source

名称と識別子

優先名称: Isopropyl Isothiocyanate
IUPAC: 2-isothiocyanatopropane
現地名: イソチオシアン酸イソプロピル
英語名: Isopropyl isothiocyanate
分子式: C4H7NS
分子量: 101.17

名称と別名

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

名称をさらに表示

イソチオシアン酸イソプロピル(1-メチルエチル)イソチオシアナート1-メチルエチルイソチオシアナートイソプロピルイソチオシアナートイソプロピルイソチオシアネートイソチオシアン酸イソプロピル2-イソチオシアナトプロパン4-(1-フェニルシクロヘキシル)モルホリンMaribavir 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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.4
極性表面積: 44.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 71.6

実験および物理化学的性質

SpringerMaterials PropertiesCoriolis coupling

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

Density0.947-0.955

Solubility · 2 件

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point68-70 °C (67 mm Hg)

Refractive Index1.489-1.497

物理化学的性質

融点: 168 · 168-170 °C
沸点: 29 · 29-30 °C/10 mmHg (lit.)
比重(密度): 0.948 g/mL · 0.948 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.493(lit.)
FEMA: 4425 · 4425 | ISOPROPYL ISOTHIOCYANATE
闪点: 104 °F · 104 °F
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: clear liquid
比重: 0.95 · 0.95
色: Colorless to Light orange to Yellow
臭い (Odor): 0.01 %。辛味マスタード · プロピレングリコール中0.01%。辛味マスタード
においのタイプ: ニンニクっぽい
水溶解度: メタノールと混和します。水中で加水分解します。
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
CAS データベース: 2253 · 2253-73-8(CAS DataBase Reference)
NISTの化学物質情報: Isopropyl isothiocyanate(2253-73-8)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

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

安全データ

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29309090
risk_code: 10-36/37/38-23/24/25
消防法: 危-4-1-II
hazard_code: Xi,T
safety_code: 16-26-36-45-38-36/37/39-28A
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

Use ClassificationFlavoring Agents -> JECFA Flavorings Index

応用分野 · 3 件

天然物の起源Reported found in Brussel sprouts, Chinese cabbage, Japanese horseradish, and wasabi.

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

一般的な説明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.