2,5-ジヒドロキシテレフタル酸ジエチル

Diethyl 2,5-dihydroxyterephthalate

HCID 79980CAS 5870-38-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1cc(O)c(C(=O)OCC)cc1O
InChIKey: UQOUOXLHXPHDHF-UHFFFAOYSA-N
分子式: C12H14O6
平均分子量: 254.24 g/mol
単同位体質量: 254.07903817

名称と識別子

優先名称: Diethyl 2,5-dihydroxyterephthalate
IUPAC: diethyl 2,5-dihydroxybenzene-1,4-dicarboxylate
現地名: 2,5-ジヒドロキシテレフタル酸ジエチル
英語名: Diethyl 2,5-dihydroxyterephthalate
分子式: C12H14O6
分子量: 254.24

名称と別名

Diethyl 2,5-dihydroxyterephthalate5870-38-2EINECS 227-522-3NSC 1779751,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, 1,4-diethyl esterDTXSID5064045RefChem:133385DTXCID4042462227-522-3InChI=1/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2HUQOUOXLHXPHDHF-UHFFFAOYSA-Ndiethyl 2,5-dihydroxybenzene-1,4-dicarboxylate

名称をさらに表示

2,5-ジヒドロキシ-1,4-ベンゼンジカルボン酸ジエチル2,5-ジヒドロキシテレフタル酸ジエチルPatentsDIETHYL 2 5-DIHYDROXYTEREPHTHALATE 98%iethyl2,5-dihydroxybenzene-1,4-dicarboxylate4-benzenedicarboxylicacid,2,5-dihydroxy-diethylester1,4-Benzendicarboxylicacid,2,5-dihydroxy-,diethylester2,5-dihydroxybenzene-1,4-dicarboxylic acid diethyl ester2,5-Dihydroxy-1,4-benzenedicarboxylic acid diethyl ester

MFCD000554302,5-Dihydroxyterephthalic acid diethyl ester1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, diethyl esterChemDiv2_000191SCHEMBL322149CHEMBL45320561,4-Benzenedicarboxylicacid, 2,5-dihydroxy-, 1,4-diethyl esterdiethyl-2,5-dihydroxyterephthalate

データベース識別子

CAS: 5870-38-2
PubChem CID: 79980
DTXSID: DTXSID5064045
ChEMBL: CHEMBL4532056
EC Number: 227-522-3
Nikkaji: J81.109B

物性

構造計算による物性

XLogP: 2.8
極性表面積: 93.1 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 6
重原子数: 18
形式電荷: 0
複雑度: 273

物理化学的性質

融点: 135 · 135-137 °C(lit.)
沸点: 408.5 · 408.5±40.0 °C(Predicted)
比重(密度): 1.303 · 1.303±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 9.59 · 9.59±0.23(Predicted)
InChI: InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3
InChIKey: UQOUOXLHXPHDHF-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)=CC(O)=C(C(OCC)=O)C=C1O
EPAの化学物質情報: 1 · 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, diethyl ester (5870-38-2)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.