HCID71003

Ethyl 4-isothiocyanatobenzoate

C10H9NO2S207.25 g/molCAS 1205-06-7

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IDENTITY

结构与身份

标准SMILES: CCOC(=O)c1ccc(N=C=S)cc1
InChIKey: MLOJHUCMCKBDLV-UHFFFAOYSA-N
分子式: C10H9NO2S
平均分子量: 207.25 g/mol
单同位素质量: 207.0353997

COMPUTED

结构计算性质

已同步

XLogP: 4.2
极性表面积: 70.8 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 4
重原子: 14
形式电荷: 0
复杂度: 241

GHS

GHS分类

GHS Classification

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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

Aggregated GHS information provided per 46 reports by companies from 5 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

Hazard Classes and Categories

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Corr. 1B (97.8%)；Acute Tox. 4 (100%)

ALIASES

名称与别名

共 38 条

Ethyl 4-isothiocyanatobenzoate1205-06-7Benzoic acid, 4-isothiocyanato-, ethyl esterEINECS 214-880-0DTXSID80152879NSC 294821RefChem:138774DTXCID4075370214-880-0InChI=1/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H4-Ethoxycarbonylphenyl isothiocyanate4-EthoxycarbonylphenylisothiocyanateMFCD000220584-(ethoxycarbonyl)phenyl isothiocyanate4-Isothiocyanatobenzoic acid ethyl esterethyl p-isothiocyanatobenzoatep-carbethoxyphenylisothiocyanateSCHEMBL1457515Ethyl 4-isothiocyanatobenzoate #4-carboethoxyphenyl isothiocyanate

REACTIONS