HCID1517322

4-Iodo-3-methylbenzoic acid

C8H7IO2262.04 g/molCAS 52107-87-6

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IDENTITY

结构与身份

标准SMILES: Cc1cc(C(=O)O)ccc1I
InChIKey: DKMIWBBIVNNAMG-UHFFFAOYSA-N
分子式: C8H7IO2
平均分子量: 262.04 g/mol
单同位素质量: 261.94908

COMPUTED

结构计算性质

已同步

XLogP: 2.5
极性表面积: 37.3 Å²
氢键供体: 1
氢键受体: 2
可旋转键: 1
重原子: 11
形式电荷: 0
复杂度: 158

GHS

GHS分类

来源：PubChem

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 (66.7%): 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 3 reports by companies from 3 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

来源：PubChem

Hazard Classes and Categories

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (66.7%)

ALIASES

名称与别名

共 26 条

4-Iodo-3-methylbenzoic acid52107-87-6DTXSID00363985RefChem:293536DTXCID10315031674-185-73-methyl-4-iodobenzoic acidMFCD00270113Benzoic acid,4-iodo-3-methyl-4-iodo-3-methyl-benzoic acid4-Iodo-3-MethylbenzoicAcidUDZ352HES3SCHEMBL498268Benzoic acid, 4-iodo-3-methyl-DKMIWBBIVNNAMG-UHFFFAOYSA-NSBB064683AKOS000149475AC-7744FI70206FS-3947

REACTIONS

参与反应

16 条

uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723499

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uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723499

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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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

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uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08106077B2

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uspto-grants-2002_04 · 10.6084/m9.figshare.5104873.v1 · US06368608B1

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uspto-grants-2002_04 · 10.6084/m9.figshare.5104873.v1 · US06368608B1

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uspto-grants-1998_02 · 10.6084/m9.figshare.5104873.v1 · US05716624

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