HCID2346

Benzyl Isothiocyanate

isothiocyanatomethylbenzene

C8H7NS149.21 g/molCAS 622-78-6

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IDENTITY

结构与身份

标准SMILES: S=C=NCc1ccccc1
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
分子式: C8H7NS
平均分子量: 149.21 g/mol
单同位素质量: 149.0299204

COMPUTED

结构计算性质

等待补全

XLogP: 3.2
极性表面积: 44.5 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 2
重原子: 10
形式电荷: 0
复杂度: 132

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 133 条

benzyl isothiocyanate622-78-6Benzylisothiocyanate(Isothiocyanatomethyl)benzeneBenzylsenfoelTromacapsTromalytUrogranBenzene, (isothiocyanatomethyl)-Isothiocyanic acid, benzyl esterisothiocyanatomethylbenzeneBITCDTXSID0020155phenylmethyl isothiocyanatePMITC cpd871J6YOR8QNSC118976NSC-118976DTXCID60155FEMA NO. 4428

REACTIONS

参与反应

136 条

uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723075

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uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723075

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uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723075

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uspto-grants-2005_02 · 10.6084/m9.figshare.5104873.v1 · US06849637B2

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uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06713650B2

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uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08841308B2

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Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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