シクロプロピルイソチオシアナート

Cyclopropyl isothiocyanate

HCID 92463CAS 56601-42-4

部分構造検索類似構造を探す

基本情報

標準SMILES: S=C=NC1CC1
InChIKey: JGFBQFKZKSSODQ-UHFFFAOYSA-N
分子式: C4H5NS
平均分子量: 99.16 g/mol
単同位体質量: 99.01427034

名称と識別子

優先名称: Cyclopropyl isothiocyanate
IUPAC: isothiocyanatocyclopropane
現地名: シクロプロピルイソチオシアナート
英語名: Cyclopropyl isothiocyanate
分子式: C4H5NS
分子量: 99.15

名称と別名

Cyclopropyl isothiocyanate56601-42-4EINECS 260-278-6DTXSID90205168RefChem:581200DTXCID90127659260-278-6IsothiocyanatocyclopropaneCyclopropane, isothiocyanato-MFCD00040874isothiocyanato-cyclopropaneCyclopropylisothiocyanate

名称をさらに表示

イソチオシアナトシクロプロパンシクロプロピルイソチオシアナートイソチオシアン酸シクロプロピルシクロプロピルイソチオシアナート, 97%AKOS B022766ART-CHEM-BB B022766Cyclopropyl isothiocyateCyclopropyl isothiocyanate 97%Cyclopropyl isothiocyanate,97%

cyclopropyl iso-thiocyanateRCK2DWK2N7Isothiocyanatocyclopropane #SCHEMBL289935CHEMBL5988401CHEBI:88382Cyclopropyl isothiocyanate, 97%BDBM447822

データベース識別子

CAS: 56601-42-4
PubChem CID: 92463
DTXSID: DTXSID90205168
ChEMBL: CHEMBL5988401
ChEBI: CHEBI:88382
UNII: RCK2DWK2N7
EC Number: 260-278-6
Nikkaji: J267.058E

物性

構造計算による物性

XLogP: 2.1
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: 89

物理化学的性質

沸点: 57 · 57-59 °C (15 mmHg)
比重(密度): 1.053 g/mL · 1.053 g/mL at 25 °C
屈折率: 1.544 · 1.544-1.546
闪点: 57 °C · 57°C
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform, Ethyl Acetate (Slightly)
外見: 液体
比重: 1.07 · 1.07
色: 無色透明～微黄色透明
BRN: 3600974 · 3600974
安定性: Moisture Sensitive
InChI: InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
InChIKey: JGFBQFKZKSSODQ-UHFFFAOYSA-N
SMILES: C1(N=C=S)CC1
CAS データベース: 56601 · 56601-42-4(CAS DataBase Reference)
NISTの化学物質情報: Cyclopropane, isothiocyanato-(56601-42-4)

化学的性質

化学的特性Clear colorless to slightly yellowish liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H330 (13%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H331 (87%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 3 (100%)；Skin Corr. 1B (100%)；Acute Tox. 2 (13%)；Acute Tox. 3 (87%)

安全データ

wgk: 3
ridadr: 3286
hs_code: 29309090
risk_code: 34-23/25-10
hazard_code: T,C
hazard_note: Toxic
safety_code: 45-38-36/37/39-28A-26-16
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 3Skin Corr. 1B
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用Cyclopropyl isothiocyanate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.