3-(Benzyloxy)benzoic acid 分子结构式
HCID309226

3-(Benzyloxy)benzoic acid

3-phenylmethoxybenzoic acid

C14H12O3228.24 g/molCAS 69026-14-8

IDENTITY

结构与身份

标准SMILES
O=C(O)c1cccc(OCc2ccccc2)c1
InChIKey
CISXCTKEQYOZAM-UHFFFAOYSA-N
分子式
C14H12O3
平均分子量
228.24 g/mol
单同位素质量
228.07864424

COMPUTED

结构计算性质

已同步
XLogP
3.3
极性表面积
46.5 Ų
氢键供体
1
氢键受体
3
可旋转键
4
重原子
17
形式电荷
0
复杂度
246

GHS

GHS分类

GHS Classification

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral];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];H400 (88.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 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

Hazard Classes and Categories

Acute Tox. 4 (88.6%);Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (100%);Aquatic Acute 1 (88.6%)

ALIASES

名称与别名

共 42 条
3-(benzyloxy)benzoic acidDTXSID80309240RefChem:494290DTXCID20260366627-781-669026-14-83-Benzyloxybenzoic acid3-phenylmethoxybenzoic acidMFCD00527901CHEMBL46449473-(phenylmethoxy)benzoic acidBenzoic acid, 3-(phenylmethoxy)-3-Benzyloxy-benzoic acid3-BENZYLOXYBENZOICACIDNSC211422Enamine_0048353-benzyloxy benzoic acidOprea1_819438SCHEMBL3390093-Benzyloxybenzoic acid, 97%

REACTIONS

相关反应

32
HRID 104114 反应方程式

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

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HRID 154907 反应方程式

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

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HRID 225186 反应方程式

uspto-grants-1980_11 · 10.6084/m9.figshare.5104873.v1 · US04235913

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HRID 261350 反应方程式

uspto-grants-1979_08 · 10.6084/m9.figshare.5104873.v1 · US04165323

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HRID 284450 反应方程式

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

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HRID 380126 反应方程式

uspto-grants-2001_10 · 10.6084/m9.figshare.5104873.v1 · US06300344B1

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HRID 380127 反应方程式

uspto-grants-2001_10 · 10.6084/m9.figshare.5104873.v1 · US06300344B1

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HRID 391230 反应方程式

uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08383820B2

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