3,5-Difluorothiophenol 分子结构式
HCID2758361

3,5-Difluorothiophenol

3,5-difluorobenzenethiol

C6H4F2S146.16 g/molCAS 99389-26-1

IDENTITY

结构与身份

标准SMILES
Fc1cc(F)cc(S)c1
InChIKey
LFYVNHDFVIPZHV-UHFFFAOYSA-N
分子式
C6H4F2S
平均分子量
146.16 g/mol
单同位素质量
146.00017763

COMPUTED

结构计算性质

已同步
XLogP
2.3
极性表面积
1 Ų
氢键供体
1
氢键受体
3
可旋转键
0
重原子
9
形式电荷
0
复杂度
87

GHS

GHS分类

来源:PubChem
GHS Classification

Danger

H225 (25%): Highly Flammable liquid and vapor [Danger Flammable liquids];H226 (50%): Flammable liquid and vapor [Warning Flammable liquids];H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (25%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 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

来源:PubChem
Hazard Classes and Categories

Flam. Liq. 2 (25%);Flam. Liq. 3 (50%);Acute Tox. 4 (25%);Skin Irrit. 2 (50%);Skin Sens. 1 (25%);Eye Dam. 1 (25%);Eye Irrit. 2 (50%);STOT SE 3 (50%)

ALIASES

名称与别名

共 22 条
3,5-Difluorothiophenol99389-26-1DTXSID40374297RefChem:271778DTXCID203253283,5-difluorobenzenethiolBENZENETHIOL, 3,5-DIFLUORO-3,5-difluorobenzene-1-thiol3,5-Difluoro ThiophenolMFCD062017953,5-DIFLUORO-BENZENETHIOLSCHEMBL458103SCHEMBL2088785LFYVNHDFVIPZHV-UHFFFAOYSA-N3,5-difluorothiophenol, AldrichCPRSBB086487AKOS005256319CS-W023131PS-11927EN300-673748

REACTIONS

参与反应

11
HRID 159215 反应方程式

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

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HRID 389341 反应方程式

uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08378121B2

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HRID 686437 反应方程式

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

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HRID 894248 反应方程式

uspto-grants-1981_08 · 10.6084/m9.figshare.5104873.v1 · US04282246

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HRID 1173754 反应方程式

uspto-grants-2010_11 · 10.6084/m9.figshare.5104873.v1 · US07834185B2

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HRID 1499549 反应方程式

uspto-grants-2015_12 · 10.6084/m9.figshare.5104873.v1 · US09200004B2

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HRID 1539818 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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HRID 1616875 反应方程式

uspto-grants-2014_07 · 10.6084/m9.figshare.5104873.v1 · US08765779B2

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