5-Aminophthalide 分子结构式
HCID720669

5-Aminophthalide

5-amino-3H-2-benzofuran-1-one

C8H7NO2149.15 g/molCAS 65399-05-5

IDENTITY

结构与身份

标准SMILES
Nc1ccc2c(c1)COC2=O
InChIKey
ISMUWQMUWFPFBZ-UHFFFAOYSA-N
分子式
C8H7NO2
平均分子量
149.15 g/mol
单同位素质量
149.04767847

COMPUTED

结构计算性质

已同步
XLogP
0.1
极性表面积
52.3 Ų
氢键供体
1
氢键受体
3
可旋转键
0
重原子
11
形式电荷
0
复杂度
181

PROPERTIES

实验与物化性质

来源:PubChem
Solubility

22.2 [ug/mL] (The mean of the results at pH 7.4)

GHS

GHS分类

来源:PubChem
GHS Classification

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 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

Acute Tox. 3 (33.3%);Aquatic Chronic 3 (33.3%)

ALIASES

名称与别名

共 46 条
5-Aminophthalide65399-05-55-aminoisobenzofuran-1(3H)-one5-Amino-3H-isobenzofuran-1-one1(3H)-Isobenzofuranone, 5-amino-3TMN4XTM2NEINECS 265-731-1UNII-3TMN4XTM2NDTXSID902157071-OXO-1,3-DIHYDROISOBENZOFURAN-5-AMINERefChem:102011DTXCID80138198265-731-15-amino-2-benzofuran-1(3H)-one5-amino-3H-2-benzofuran-1-oneMFCD007783155-amino-1,3-dihydro-2-benzofuran-1-one5-amino-3-hydroisobenzofuran-1-one5-Amino-1(3H)-isobenzofuranone5-amino-phthalide

REACTIONS

参与反应

65
HRID 47248 反应方程式

uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06699863B1

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HRID 122151 反应方程式

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

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HRID 132511 反应方程式

uspto-grants-2008_06 · 10.6084/m9.figshare.5104873.v1 · US07388006B2

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HRID 132513 反应方程式

uspto-grants-2008_06 · 10.6084/m9.figshare.5104873.v1 · US07388006B2

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HRID 135072 反应方程式

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

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HRID 139996 反应方程式

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

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HRID 143783 反应方程式

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

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HRID 177104 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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