Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- COC(=O)c1cc(O)ccc1O
- InChIKey
- XGDPKUKRQHHZTH-UHFFFAOYSA-N
- 分子式
- C8H8O4
- 平均分子量
- 168.15 g/mol
- 单同位素质量
- 168.04225873
COMPUTED
结构计算性质
- XLogP
- 2.6
- 极性表面积
- 66.8 Ų
- 氢键供体
- 2
- 氢键受体
- 4
- 可旋转键
- 2
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 168
PROPERTIES
实验与物化性质
Physical Description
Powder; [Alfa Aesar MSDS]
Kovats Retention Index
1519
2993；2985
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (1 of 152) of reports.
Danger
H315 (30.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (69.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (69.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (30.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (29.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (69.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 152 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 152 reports by companies.；There are 8 notifications provided by 151 of 152 reports by companies with hazard statement code(s).；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
Regulatory Information
Status: Active Update: 17-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21717
Hazards Summary
A skin and strong eye irritant; [Alfa Aesar MSDS] See Methyl benzoate.
Hazard Classes and Categories
Skin Irrit. 2 (30.3%)；Skin Sens. 1 (69.1%)；Eye Dam. 1 (69.1%)；Eye Irrit. 2 (30.3%)；STOT SE 3 (29.6%)；Aquatic Acute 1 (69.1%)
REGULATORY
法规信息
Regulatory Information
Status: Active Update: 17-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21717
ALIASES
名称与别名
Methyl gentisateRefChem:817725Methyl 2,5-dihydroxybenzoate2150-46-12,5-Dihydroxybenzoic acid methyl estermethyl dihydroxybenzoateGentisic Acid Methyl EsterBenzoic acid, 2,5-dihydroxy-, methyl esterGentisic acid, methyl esterMFCD00016464LS28B004KMCHEMBL1978880NSC-618316methyl2,5-dihydroxybenzoateMethyl 2,?5-?DihydroxybenzoateMethyl-2,5-dihydroxybenzoateMETIL GENTISATOORISTAR MDHB25UNII-LS28B004KMSCHEMBL38890
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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uspto-grants-1997_07 · 10.6084/m9.figshare.5104873.v1 · US05646184
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uspto-grants-1997_07 · 10.6084/m9.figshare.5104873.v1 · US05646184
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