4-Methoxycarbonylphenyl isothiocyanate 分子结构式
HCID138002

4-Methoxycarbonylphenyl isothiocyanate

methyl 4-isothiocyanatobenzoate

C9H7NO2S193.22 g/molCAS 3662-78-0

IDENTITY

结构与身份

标准SMILES
COC(=O)c1ccc(N=C=S)cc1
InChIKey
WIZODHILGBTPPA-UHFFFAOYSA-N
分子式
C9H7NO2S
平均分子量
193.22 g/mol
单同位素质量
193.01974964

COMPUTED

结构计算性质

已同步
XLogP
3.8
极性表面积
70.8 Ų
氢键供体
0
氢键受体
4
可旋转键
3
重原子
13
形式电荷
0
复杂度
228

GHS

GHS分类

来源:PubChem
GHS Classification

Danger

H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (87.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (75%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (12.5%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (75%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 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

Acute Tox. 4 (87.5%);Acute Tox. 4 (87.5%);Skin Corr. 1B (75%);Skin Irrit. 2 (12.5%);Skin Sens. 1 (12.5%);Eye Irrit. 2 (12.5%);Acute Tox. 3 (75%);Acute Tox. 4 (12.5%);STOT SE 3 (12.5%)

ALIASES

名称与别名

共 28 条
4-Methoxycarbonylphenyl isothiocyanate3662-78-0DTXSID80190094RefChem:99638DTXCID90112585WIZODHILGBTPPA-UHFFFAOYSA-NMethyl 4-isothiocyanatobenzoateBenzoic acid, 4-isothiocyanato-, methyl esterMFCD000410994-isothiocyanatobenzoic acid methyl esterMethyl p-isothiocyanatobenzoateSCHEMBL1421354Methyl 4-isothiocyanatobenzoate #DAA66278GEO-01676p-methoxycarbonylphenyl isothiocyanateSBB018019STK8014044-(Carbomethoxy)phenyl isothiocyanate4-methoxycarbonyl phenylisothiocyanate

REACTIONS

参与反应

9
HRID 413731 反应方程式

uspto-grants-2003_05 · 10.6084/m9.figshare.5104873.v1 · US06569878B1

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HRID 899908 反应方程式

uspto-grants-2008_04 · 10.6084/m9.figshare.5104873.v1 · US07355052B2

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HRID 1160990 反应方程式

uspto-grants-2010_10 · 10.6084/m9.figshare.5104873.v1 · US07816539B2

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HRID 1784256 反应方程式

uspto-grants-2009_03 · 10.6084/m9.figshare.5104873.v1 · US07501524B2

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HRID 1784290 反应方程式

uspto-grants-2009_03 · 10.6084/m9.figshare.5104873.v1 · US07501525B2

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HRID 2273592 反应方程式

uspto-grants-2015_09 · 10.6084/m9.figshare.5104873.v1 · US09125901B2

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HRID 2273597 反应方程式

uspto-grants-2015_09 · 10.6084/m9.figshare.5104873.v1 · US09125901B2

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HRID 2273600 反应方程式

uspto-grants-2015_09 · 10.6084/m9.figshare.5104873.v1 · US09125901B2

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