HRID3473
uspto-grants-1998_03
作为反应物
uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05733913
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结构与身份
- 标准SMILES
- COc1cccc(CC#N)c1
- InChIKey
- LXKNAUOWEJWGTE-UHFFFAOYSA-N
- 分子式
- C9H9NO
- 平均分子量
- 147.17 g/mol
- 单同位素质量
- 147.06841391
COMPUTED
结构计算性质
- XLogP
- 1.5
- 极性表面积
- 33 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 2
- 重原子
- 11
- 形式电荷
- 0
- 复杂度
- 158
PROPERTIES
实验与物化性质
Kovats Retention Index
1379.4；1372
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 1.8% (1 of 56) of reports.
Danger
H301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (16.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (16.1%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H335 (73.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 8 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 56 reports by companies.；There are 7 notifications provided by 55 of 56 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: 19-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19545
(3-Methoxyphenyl)acetonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 3 (28.6%)；Acute Tox. 3 (16.1%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 2 (16.1%)；STOT SE 3 (73.2%)
REGULATORY
法规信息
Regulatory Information
Status: Active Update: 19-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19545
(3-Methoxyphenyl)acetonitrile: Does not have an individual approval but may be used under an appropriate group standard
ALIASES
名称与别名
19924-43-7(3-Methoxyphenyl)acetonitrile3-MethoxyphenylacetonitrileBenzeneacetonitrile, 3-methoxy-(m-Methoxyphenyl)acetonitrilem-Methoxy benzyl cyanideEINECS 243-428-5DTXSID60173704NSC 143401RefChem:69128DTXCID5096195243-428-5InChI=1/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1HLXKNAUOWEJWGTE-UHFFFAOYSA-N2-(3-methoxyphenyl)acetonitrile3-Methoxybenzyl cyanideMFCD000019103-methoxybenzeneacetonitrile2-(3-methoxyphenyl)ethanenitrileNSC-143401
REACTIONS
参与反应
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作为反应物
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作为反应物
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Training data from https://doi.org/10.1039/C8SC04228D (2/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (2/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (2/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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