4-((2-Hydroxyethoxy)carbonyl)benzoic acid

HCID 174073CAS 1137-99-1

基本情報

標準SMILES: O=C(O)c1ccc(C(=O)OCCO)cc1
InChIKey: BCBHDSLDGBIFIX-UHFFFAOYSA-N
分子式: C10H10O5
平均分子量: 210.18 g/mol
単同位体質量: 210.05282342

概要

4-[(2-hydroxyethoxy)carbonyl]benzoic acid is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It is functionally related to a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate.

名称と識別子

優先名称: 4-((2-Hydroxyethoxy)carbonyl)benzoic acid
IUPAC: 4-(2-hydroxyethoxycarbonyl)benzoic acid
英語名: Terephthalic acid, monohydroxyethyl ester sodium salts Terephthalic acid,monohydroxyethyl ester sodium salts
分子式: C10H10O5
分子量: 210.18

名称と別名

4-((2-Hydroxyethoxy)carbonyl)benzoic acid1137-99-12-Hydroxyethyl terephthalate4-[(2-HYDROXYETHOXY)CARBONYL]BENZOIC ACIDMFCD202596884-(2-hydroxyethoxycarbonyl)benzoic acid8DN7KSY2WNbeta-hydroxyethyl terephthalateCHEBI:131735DTXSID60622186Mono(ethylene glycol) terephthalate2-Hydroxyethyl hydrogen terephthalate

名称をさらに表示

Mono(2-hydroxyethyl) terephthalatePhenol,5-iodo-6-methyl-4-(2-hydroxyethoxycarbonyl)benzoateterephthalic acid mono-(2-hydroxy-ethyl ester)4-((2-hydroxyethoxy)carbonyl)benzenemacetic acid1,4-Benzenedicarboxylic acid, mono(2-hydroxyethyl) esterTerephthalic acid, monohydroxyethyl ester sodium salts Terephthalic acid,monohydroxyethyl ester sodium salts

4-(2-hydroxyethyloxycarbonyl)benzoic acidC21450Q272252451,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) ester1-(2-Hydroxyethyl) Ester, 1,4-Benzenedicarboxylic Acidmono(ethylene terephthalate)C9CUNII-8DN7KSY2WN

データベース識別子

CAS: 1137-99-1、71949-29-6
PubChem CID: 174073
DTXSID: DTXSID60622186
ChEBI: CHEBI:131735
UNII: 8DN7KSY2WN
EC Number: 875-651-4
Nikkaji: J1.213.272G

物性

構造計算による物性

XLogP: 0.6
極性表面積: 83.8 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 15
形式電荷: 0
複雑度: 230

物理化学的性質

融点: 183 · 183-186 °C
沸点: 100 · 100-108 °C
比重(密度): 1.365 · 1.365±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 3.73 · 3.73±0.10(Predicted)
色: White to Off-White

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.

安全データ

化審法: 新規公示化学物質（2011年4月1日以降届出）

化学と産業

応用分野

使用1-(2-Hydroxyethyl) Ester, 1,4-Benzenedicarboxylic Acid could be used to condition bacteria to enable it to target polymer polyethylene terephthalate (PET).

上流・下流製品情報

下流製品

1,4-Benzenedicarboxylic acid, 1-[2-[(4-carboxybenzoyl)oxy]ethyl] 4-[2-[[4-[(2-hydroxyethoxy)carbonyl]benzoyl]oxy]ethyl] ester テレフタル酸1-[2-[4-[(2-ヒドロキシエトキシ)カルボニル]ベンゾイルオキシ]エチル]

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