Cyclopropyl isothiocyanate 分子结构式
HCID92463

Cyclopropyl isothiocyanate

isothiocyanatocyclopropane

C4H5NS99.16 g/molCAS 56601-42-4

IDENTITY

结构与身份

标准SMILES
S=C=NC1CC1
InChIKey
JGFBQFKZKSSODQ-UHFFFAOYSA-N
分子式
C4H5NS
平均分子量
99.16 g/mol
单同位素质量
99.01427034

COMPUTED

结构计算性质

已同步
XLogP
2.1
极性表面积
44.5 Ų
氢键供体
0
氢键受体
2
可旋转键
1
重原子
6
形式电荷
0
复杂度
89

GHS

GHS分类

GHS Classification

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.

HAZARDS

危害信息

Hazard Classes and Categories

Flam. Liq. 3 (100%);Acute Tox. 3 (100%);Skin Corr. 1B (100%);Acute Tox. 2 (13%);Acute Tox. 3 (87%)

ALIASES

名称与别名

共 36 条
Cyclopropyl isothiocyanate56601-42-4EINECS 260-278-6DTXSID90205168RefChem:581200DTXCID90127659260-278-6IsothiocyanatocyclopropaneCyclopropane, isothiocyanato-MFCD00040874isothiocyanato-cyclopropaneCyclopropylisothiocyanatecyclopropyl iso-thiocyanateRCK2DWK2N7Isothiocyanatocyclopropane #SCHEMBL289935CHEMBL5988401CHEBI:88382Cyclopropyl isothiocyanate, 97%BDBM447822

REACTIONS

相关反应

39
HRID 131625 反应方程式

uspto-grants-2008_06 · 10.6084/m9.figshare.5104873.v1 · US07384951B2

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HRID 136659 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID 273120 反应方程式

uspto-grants-2008_11 · 10.6084/m9.figshare.5104873.v1 · US07456200B2

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HRID 366260 反应方程式

uspto-grants-2000_10 · 10.6084/m9.figshare.5104873.v1 · US06127391

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HRID 381649 反应方程式

uspto-grants-2001_10 · 10.6084/m9.figshare.5104873.v1 · US06307043B1

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HRID 495850 反应方程式

uspto-grants-2005_09 · 10.6084/m9.figshare.5104873.v1 · US06939880B2

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HRID 533321 反应方程式

uspto-grants-2014_10 · 10.6084/m9.figshare.5104873.v1 · US08853246B2

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HRID 606609 反应方程式

uspto-grants-2011_03 · 10.6084/m9.figshare.5104873.v1 · US07915300B2

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