HCID7418

3-Methylbenzoic acid

C8H8O2136.15 g/molCAS 99-04-7

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IDENTITY

结构与身份

标准SMILES: Cc1cccc(C(=O)O)c1
InChIKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-N
分子式: C8H8O2
平均分子量: 136.15 g/mol
单同位素质量: 136.05242949

COMPUTED

结构计算性质

等待补全

XLogP: 2.4
极性表面积: 37.3 Å²
氢键供体: 1
氢键受体: 2
可旋转键: 1
重原子: 10
形式电荷: 0
复杂度: 131

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 93 条

3-Methylbenzoic acidM-TOLUIC ACID99-04-7m-Toluylic acid3-Toluic acidBenzoic acid, 3-methyl-meta-Toluic acidm-Methylbenzoic acidbeta-Methylbenzoic acidbeta-Bethylbenzoic acidDTXSID10216171UA7K8EEXTNSC-2214DTXCID401617CHEBI:10589RefChem:800396202-723-93-Methyl-Benzoic AcidMFCD000025233-Methylbenzoic acid(Flakes or Chunks or Granular)

REACTIONS

参与反应

76 条

uspto-grants-1995_05 · 10.6084/m9.figshare.5104873.v1 · US05420134

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uspto-grants-2013_09 · 10.6084/m9.figshare.5104873.v1 · US08536169B2

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uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08829204B2

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

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