4-Chloro-2-nitro-1-(phenylthio)benzene 分子结构式
HCID376977

4-Chloro-2-nitro-1-(phenylthio)benzene

4-chloro-2-nitro-1-phenylsulfanylbenzene

C12H8ClNO2S265.72 g/molCAS 4548-56-5

IDENTITY

结构与身份

标准SMILES
O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1
InChIKey
GSQPMKQJTMHIFH-UHFFFAOYSA-N
分子式
C12H8ClNO2S
平均分子量
265.72 g/mol
单同位素质量
264.9964274

COMPUTED

结构计算性质

已同步
XLogP
4.3
极性表面积
71.1 Ų
氢键供体
0
氢键受体
3
可旋转键
2
重原子
17
形式电荷
0
复杂度
266

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 (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 4 reports by companies from 1 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.

ALIASES

名称与别名

共 29 条
4548-56-54-chloro-2-nitro-1-(phenylthio)benzeneDTXSID40327465RefChem:291554DTXCID30278578(4-Chloro-2-nitrophenyl)(phenyl)sulfane4-chloro-2-nitro-1-phenylsulfanylbenzene4-chloro-2-nitro-1-phenylsulfanyl-benzeneNSC658179CHEMBL196910MFCD000522494-chloro-2-nitro-1-phenylthiobenzene4-chloro-2-nitro-1-(phenylsulfanyl)benzeneMaybridge1_000696SCHEMBL8884363HMS543H14GSQPMKQJTMHIFH-UHFFFAOYSA-NBDBM50028927SBB058432AKOS024348954

REACTIONS

参与反应

20
HRID 275308 反应方程式

uspto-grants-1995_02 · 10.6084/m9.figshare.5104873.v1 · US05393747

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HRID 275309 反应方程式

uspto-grants-1995_02 · 10.6084/m9.figshare.5104873.v1 · US05393747

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HRID 1133751 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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HRID 1141577 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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HRID 1152653 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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HRID 1464450 反应方程式

uspto-grants-1994_04 · 10.6084/m9.figshare.5104873.v1 · US05304644

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HRID 1464451 反应方程式

uspto-grants-1994_04 · 10.6084/m9.figshare.5104873.v1 · US05304644

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HRID 1646900 反应方程式

uspto-grants-1993_01 · 10.6084/m9.figshare.5104873.v1 · US05182272

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