4-イソチオシアナト安息香酸エチル

Ethyl 4-isothiocyanatobenzoate

HCID 71003CAS 1205-06-7

部分構造検索類似構造を探す

基本情報

標準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
単同位体質量: 207.0353997

名称と識別子

優先名称: Ethyl 4-isothiocyanatobenzoate
IUPAC: ethyl 4-isothiocyanatobenzoate
現地名: 4-イソチオシアナト安息香酸エチル
英語名: 4-Ethoxycarbonylphenyl isothiocyanate
分子式: C10H9NO2S
分子量: 207.25

名称と別名

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-Ethoxycarbonylphenylisothiocyanate

名称をさらに表示

4-イソチオシアナト安息香酸エチルP-イソチオシアナト安息香酸エチルイソチオシアン酸4-エトキシカルボニルフェニルエチル 4-イソチオシアナトベンゾアートarsinidynedysprosium4-Ethoxyxyphenyl isothiocyanateEthyl4-isothiocyanatobenzoate98%p-Carbethoxyphenyl isothiocyanate4-Carbethoxyphenyl isothiocyanateEthyl 4-isothiocyanatobenzoate 98%

MFCD000220584-(ethoxycarbonyl)phenyl isothiocyanate4-Isothiocyanatobenzoic acid ethyl esterethyl p-isothiocyanatobenzoatep-carbethoxyphenylisothiocyanateSCHEMBL1457515Ethyl 4-isothiocyanatobenzoate #4-carboethoxyphenyl isothiocyanate

データベース識別子

CAS: 1205-06-7
PubChem CID: 71003
DTXSID: DTXSID80152879
EC Number: 214-880-0
Nikkaji: J217.048E

物性

構造計算による物性

XLogP: 4.2
極性表面積: 70.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 241

物理化学的性質

融点: 57 °C · 57 °C
沸点: 123 · 123-127°C 1mm
比重(密度): 1.2784 · 1.2784 (rough estimate)
屈折率: 1.525 · 1.5250 (estimate)
闪点: 123 · 123-127°C/1mm
貯蔵温度: 0 · Store at 0-8 °C
外見: fused solid
色: White
水溶解度: 18.65 mg/L · 18.65mg/L(25℃)
BRN: 2213400 · 2213400
CAS データベース: 1205 · 1205-06-7(CAS DataBase Reference)

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]；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.