HCID3427298

2-Bromo-5-(chlorosulfonyl)benzoic acid

2-bromo-5-chlorosulfonylbenzoic acid

C7H4BrClO4S299.53 g/molCAS 3285-31-2

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IDENTITY

结构与身份

标准SMILES: O=C(O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIKey: ZZSQGLFOZUQDAM-UHFFFAOYSA-N
分子式: C7H4BrClO4S
平均分子量: 299.53 g/mol
单同位素质量: 297.87022

COMPUTED

结构计算性质

已同步

XLogP: 3.1
极性表面积: 79.8 Å²
氢键供体: 1
氢键受体: 4
可旋转键: 2
重原子: 14
形式电荷: 0
复杂度: 323

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, 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%)；Skin Corr. 1B (100%)

ALIASES

名称与别名

共 26 条

2-Bromo-5-(chlorosulfonyl)benzoic acid3285-31-2DTXSID80392379RefChem:257293DTXCID80343240887-182-22-bromo-5-chlorosulfonyl-benzoic Acid2-bromo-5-chlorosulfonylbenzoic acidMFCD012080902-Bromo-5-(chlorosulfonyl) benzoic acidBenzoic acid, 2-bromo-5-(chlorosulfonyl)-2-Bromo-5-(chlorosulfonyl)benzoicacidSCHEMBL1356938SCHEMBL30646896ZZSQGLFOZUQDAM-UHFFFAOYSA-NDAA28531GS30812-bromo-5-chlorosulfonyl benzoic acidAKOS000122253BS-13938

REACTIONS

参与反应

22 条

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

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uspto-grants-1983_03 · 10.6084/m9.figshare.5104873.v1 · US04377521

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uspto-grants-1983_03 · 10.6084/m9.figshare.5104873.v1 · US04377521

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uspto-grants-1983_03 · 10.6084/m9.figshare.5104873.v1 · US04377521

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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uspto-grants-1979_02 · 10.6084/m9.figshare.5104873.v1 · US04138399

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