HCID13272924

4-Chloro-2-fluoro-5-isopropoxyphenyl isocyanate

1-chloro-5-fluoro-4-isocyanato-2-propan-2-yloxybenzene

C10H9ClFNO2229.63 g/molCAS 85113-29-7

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IDENTITY

结构与身份

标准SMILES: CC(C)Oc1cc(N=C=O)c(F)cc1Cl
InChIKey: PZPMUYOAILKKIF-UHFFFAOYSA-N
分子式: C10H9ClFNO2
平均分子量: 229.63 g/mol
单同位素质量: 229.0305844

COMPUTED

结构计算性质

已同步

XLogP: 4.2
极性表面积: 38.7 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 3
重原子: 15
形式电荷: 0
复杂度: 256

ALIASES

名称与别名

共 9 条

85113-29-74-chloro-2-fluoro-5-isopropoxyphenyl isocyanateSCHEMBL7021771DTXSID40533847PZPMUYOAILKKIF-UHFFFAOYSA-N4-chloro-2-fluoro-5-isopropyloxyphenylisocyanate4-chloro-2-fluoro-5-isopropoxy-phenyl isocyanate4- chloro-2- fluoro-5- isopropyloxyphenylisocyanate1-Chloro-5-fluoro-4-isocyanato-2-[(propan-2-yl)oxy]benzene

REACTIONS

参与反应

27 条

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

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uspto-grants-2001_10 · 10.6084/m9.figshare.5104873.v1 · US06303543B1

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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

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uspto-grants-2002_11 · 10.6084/m9.figshare.5104873.v1 · US06479435B1

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uspto-grants-1989_03 · 10.6084/m9.figshare.5104873.v1 · US04812164

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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uspto-grants-1984_06 · 10.6084/m9.figshare.5104873.v1 · US04452981

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