HCID643329

4-(Methylthio)-o-anisic acid

2-methoxy-4-methylsulfanylbenzoic acid

C9H10O3S198.24 g/molCAS 72856-73-6

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IDENTITY

结构与身份

标准SMILES: COc1cc(SC)ccc1C(=O)O
InChIKey: UOPCPHJGGRTYNC-UHFFFAOYSA-N
分子式: C9H10O3S
平均分子量: 198.24 g/mol
单同位素质量: 198.03506535

COMPUTED

结构计算性质

已同步

XLogP: 1.8
极性表面积: 71.8 Å²
氢键供体: 1
氢键受体: 4
可旋转键: 3
重原子: 13
形式电荷: 0
复杂度: 184

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 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

来源：PubChem

Hazard Classes and Categories

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

ALIASES

名称与别名

共 35 条

2-methoxy-4-(methylthio)benzoic acid72856-73-64-(Methylthio)-o-anisic acidEINECS 276-948-6benzoic acid, 2-methoxy-4-(methylthio)-DTXSID50223161RefChem:516397DTXCID50145652276-948-6InChI=1/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,112-methoxy-4-(methylsulfanyl)benzoic acid2-methoxy-4-methylsulfanylbenzoic acid2-Methoxy-4-methylsulfanyl-benzoic acid2-METHOXY-4-(METHYLTHIO)BENZOIC ACID, 96MFCD00010211Benzoic acid,2-methoxy-4-(methylthio)-GZB9S564BHSCHEMBL5039772-methoxy-4-methylthiobenzoic acidXCA85673

REACTIONS

参与反应

17 条

uspto-grants-1988_02 · 10.6084/m9.figshare.5104873.v1 · US04722929

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uspto-grants-1988_02 · 10.6084/m9.figshare.5104873.v1 · US04722929

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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uspto-grants-2014_11 · 10.6084/m9.figshare.5104873.v1 · US08895050B2

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uspto-grants-2013_07 · 10.6084/m9.figshare.5104873.v1 · US08492372B2

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uspto-grants-2013_07 · 10.6084/m9.figshare.5104873.v1 · US08492372B2

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uspto-grants-2007_03 · 10.6084/m9.figshare.5104873.v1 · US07189749B2

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