5-isothiocyanato-2,3-dihydro-1H-indene 分子结构式
HCID2759357

5-isothiocyanato-2,3-dihydro-1H-indene

C10H9NS175.25 g/molCAS 149865-84-9

IDENTITY

结构与身份

标准SMILES
S=C=Nc1ccc2c(c1)CCC2
InChIKey
DRZNKOAIZHUADV-UHFFFAOYSA-N
分子式
C10H9NS
平均分子量
175.25 g/mol
单同位素质量
175.04557046

COMPUTED

结构计算性质

已同步
XLogP
4.2
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
12
形式电荷
0
复杂度
208

GHS

GHS分类

GHS Classification

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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

Acute Tox. 4 (50%);Acute Tox. 4 (50%);Skin Irrit. 2 (100%);Eye Dam. 1 (50%);Eye Irrit. 2 (50%);Acute Tox. 4 (50%);STOT SE 3 (100%)

ALIASES

名称与别名

共 16 条
5-isothiocyanato-2,3-dihydro-1H-indeneRefChem:536487671-085-55-Indanyl Isothiocyanate149865-84-91H-Indene,2,3-dihydro-5-isothiocyanato-(9CI)MFCD000603385-isothiocyanatoindane5-indanyl-isothiocyanateindan-5-yl-isothiocyanateSCHEMBL2265788DTXSID80374756DRZNKOAIZHUADV-UHFFFAOYSA-N5-indanyl isothiocyanate, AldrichCPRAKOS000211945EN300-53651

REACTIONS

相关反应

8
HRID 343594 反应方程式

uspto-grants-1999_01 · 10.6084/m9.figshare.5104873.v1 · US05861517

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HRID 343612 反应方程式

uspto-grants-1999_01 · 10.6084/m9.figshare.5104873.v1 · US05861517

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HRID 411976 反应方程式

uspto-grants-2003_05 · 10.6084/m9.figshare.5104873.v1 · US06562814B2

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HRID 742231 反应方程式

uspto-grants-1996_09 · 10.6084/m9.figshare.5104873.v1 · US05554607

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HRID 742270 反应方程式

uspto-grants-1996_09 · 10.6084/m9.figshare.5104873.v1 · US05554607

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HRID 943497 反应方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID 1540609 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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HRID 2337108 反应方程式

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

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