HCID79706

Benzenepropanoic acid, 4-hydroxy-, methyl ester

methyl 3-(4-hydroxyphenyl)propanoate

C10H12O3180.2 g/molCAS 5597-50-2

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IDENTITY

结构与身份

标准SMILES: COC(=O)CCc1ccc(O)cc1
InChIKey: XRAMJHXWXCMGJM-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
单同位素质量: 180.07864424

COMPUTED

结构计算性质

已同步

XLogP: 2
极性表面积: 46.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 4
重原子: 13
形式电荷: 0
复杂度: 160

PROPERTIES

实验与物化性质

Kovats Retention Index

1595.2

GHS

GHS分类

GHS Classification

Warning

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]

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

Aggregated GHS information provided per 42 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

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

ALIASES

名称与别名

共 67 条

Methyl 3-(4-hydroxyphenyl)propionate5597-50-2Methyl 3-(4-hydroxyphenyl)propanoateBenzenepropanoic acid, 4-hydroxy-, methyl esterWAT13AU7XB4-Hydroxybenzenepropanoic acid methyl esterCHEBI:176565DTXSID90204550methyl 3-[4-hydroxyphenyl)propionateRefChem:814889DTXCID20127041623-567-1MFCD000715773-(4-Hydroxyphenyl)propionic Acid Methyl EsterMethyl p-hydroxyhydrocinnamateHydrocinnamic acid, p-hydroxy-, methyl esterMethyl 3-(p-hydroxyphenyl)propionateMethyl 4-hydroxyhydrocinnamate3-(4-hydroxyphenyl)propanoic acid methyl esterMethyl3-(4-hydroxyphenyl)propionate

REACTIONS

相关反应

141 条

uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05728701

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uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09447044B2

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uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09447044B2

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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) · 10.1039/C8SC04228D

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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) · 10.1039/C8SC04228D

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uspto-grants-2008_06 · 10.6084/m9.figshare.5104873.v1 · US07381719B2

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