HCID2822702

4-(3-Hydroxyprop-1-ynyl)benzonitrile

C10H7NO157.17 g/molCAS 80151-16-2

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IDENTITY

结构与身份

标准SMILES: N#Cc1ccc(C#CCO)cc1
InChIKey: WUBRVKKUJQPDQN-UHFFFAOYSA-N
分子式: C10H7NO
平均分子量: 157.17 g/mol
单同位素质量: 157.05276385

COMPUTED

结构计算性质

已同步

XLogP: 1.1
极性表面积: 44 Å²
氢键供体: 1
氢键受体: 2
可旋转键: 1
重原子: 12
形式电荷: 0
复杂度: 241

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

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

ALIASES

名称与别名

共 19 条

80151-16-24-(3-hydroxyprop-1-ynyl)benzonitrile4-(3-hydroxyprop-1-yn-1-yl)benzonitrile4-(3-Hydroxy-prop-1-ynyl)-benzonitrileMFCD002197803-(4-cyanophenyl)-2-propyne-1-ol4-(3-hydroxy-1-propynyl)benzonitrileSCHEMBL78831DTXSID70384925WUBRVKKUJQPDQN-UHFFFAOYSA-NCCG-49276SBB087205AKOS004118138FS-1809DB-0172184-(3-hydroxyprop-1-ynyl)benzenecarbonitrileCS-0331031F025028SR-01000638743-1

REACTIONS

参与反应

6 条

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 (8/10) · 10.1039/C8SC04228D

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uspto-grants-2005_06 · 10.6084/m9.figshare.5104873.v1 · US06908921B2

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uspto-grants-2012_03 · 10.6084/m9.figshare.5104873.v1 · US08129361B2

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uspto-grants-2012_03 · 10.6084/m9.figshare.5104873.v1 · US08129361B2

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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