2-Hydroxy-1,3-benzothiazole-6-carboxylic acid 分子结构式
HCID14116709

2-Hydroxy-1,3-benzothiazole-6-carboxylic acid

2-oxo-3H-1,3-benzothiazole-6-carboxylic acid

C8H5NO3S195.2 g/molCAS 99615-68-6

IDENTITY

结构与身份

标准SMILES
O=C(O)c1ccc2[nH]c(=O)sc2c1
InChIKey
USZSGINUZRHINQ-UHFFFAOYSA-N
分子式
C8H5NO3S
平均分子量
195.2 g/mol
单同位素质量
194.9990142

COMPUTED

结构计算性质

已同步
XLogP
1.3
极性表面积
91.7 Ų
氢键供体
2
氢键受体
4
可旋转键
1
重原子
13
形式电荷
0
复杂度
256

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 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. 4 (50%);Acute Tox. 4 (50%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);Acute Tox. 4 (50%);STOT SE 3 (100%)

ALIASES

名称与别名

共 29 条
2-Hydroxy-1,3-benzothiazole-6-carboxylic acidRefChem:473000867-899-799615-68-62-Hydroxybenzo[d]thiazole-6-carboxylic acid2-OXO-3H-1,3-BENZOTHIAZOLE-6-CARBOXYLIC ACID6-Benzothiazolecarboxylic acid,2,3-dihydro-2-oxoMFCD084440182-oxo-2,3-dihydro-1,3-benzothiazole-6-carboxylic acid2-Oxo-2,3-dihydrobenzothiazole-6-carboxylic acidSCHEMBL118321SCHEMBL18984451DTXSID50556123USZSGINUZRHINQ-UHFFFAOYSA-NAC9408SBB091851AKOS005072179AKOS015893982DA-09262-hydroxybenzothiazole-6-carboxylic acid

REACTIONS

参与反应

14
HRID 109908 反应方程式

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

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HRID 184762 反应方程式

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

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HRID 455397 反应方程式

uspto-grants-2013_07 · 10.6084/m9.figshare.5104873.v1 · US08497281B2

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HRID 455460 反应方程式

uspto-grants-2013_07 · 10.6084/m9.figshare.5104873.v1 · US08497281B2

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HRID 521056 反应方程式

uspto-grants-2016_05 · 10.6084/m9.figshare.5104873.v1 · US09328072B2

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HRID 521119 反应方程式

uspto-grants-2016_05 · 10.6084/m9.figshare.5104873.v1 · US09328072B2

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HRID 1393684 反应方程式

uspto-grants-2008_03 · 10.6084/m9.figshare.5104873.v1 · US07345180B2

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HRID 1559423 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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