HCID3832489

Benzyl 4-bromobutanoate

C11H13BrO2257.12 g/molCAS 126430-46-4

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IDENTITY

结构与身份

标准SMILES: O=C(CCCBr)OCc1ccccc1
InChIKey: JJUJDJNFXYNOKI-UHFFFAOYSA-N
分子式: C11H13BrO2
平均分子量: 257.12 g/mol
单同位素质量: 256.00989

COMPUTED

结构计算性质

已同步

XLogP: 3
极性表面积: 26.3 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 6
重原子: 14
形式电荷: 0
复杂度: 165

GHS

GHS分类

来源：PubChem

GHS Classification

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, 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

Aquatic Chronic 2 (100%)

ALIASES

名称与别名

共 24 条

benzyl 4-bromobutanoate126430-46-4DTXSID60397049RefChem:566680DTXCID60347908603-139-0MFCD00143681Butanoic acid, 4-bromo-, phenylmethyl ester4-bromo-n-butyric acid benzyl ester4-bromobutyric acid benzyl esterBenzyl 4-bromobutyratebenzyl-4-bromobutanoatebenzyl-4-bromo-butyratebenzyl 4-bromo butanoateSCHEMBL334237JJUJDJNFXYNOKI-UHFFFAOYSA-NAKOS005080907CS-W018907DA-13200SY105692

REACTIONS

参与反应

58 条

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

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uspto-grants-1996_06 · 10.6084/m9.figshare.5104873.v1 · US05530019

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uspto-grants-1997_07 · 10.6084/m9.figshare.5104873.v1 · US05650410

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 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-2000_10 · 10.6084/m9.figshare.5104873.v1 · US06136826

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uspto-grants-1994_03 · 10.6084/m9.figshare.5104873.v1 · US05290936

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uspto-grants-2005_12 · 10.6084/m9.figshare.5104873.v1 · US06974802B2

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