CAS 85716-85-4 Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate (HCID 3419522)

基本情報

CAS: 85716-85-4
標準SMILES: CCOC(=O)c1c(N=C=S)sc(C)c1C
InChIKey: ONDWCCQQWAIQRH-UHFFFAOYSA-N
分子式: C10H11NO2S2
平均分子量: 241.3 g/mol
単同位体質量: 241.02312094

名称と識別子

優先名称: Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
IUPAC: ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
英語名: Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
分子式: C10H11NO2S2
分子量: 241.33

名称と別名

ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate85716-85-4SCHEMBL1620073DTXSID70392323ONDWCCQQWAIQRH-UHFFFAOYSA-NKDA71685AKOS000122535EN300-01271G26686ETHYL2-ISOTHIOCYANATO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLATE3-Thiophenecarboxylic acid, 2-isothiocyanato-4,5-dimethyl-, ethyl ester

データベース識別子

CAS: 85716-85-4
PubChem CID: 3419522
DTXSID: DTXSID70392323
EC Number: 155-006-7
Nikkaji: J1.586.611J

物性

構造計算による物性

XLogP: 4.3
極性表面積: 99 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 289

物理化学的性質

融点: 69 · 69-71 °C(Solv: hexane (110-54-3))
沸点: 384.3 · 384.3±42.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)