2-ヒドロキシテレフタル酸

2-Hydroxyterephthalic acid

HCID 97257CAS 636-94-2

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(C(=O)O)c(O)c1
InChIKey: CDOWNLMZVKJRSC-UHFFFAOYSA-N
分子式: C8H6O5
平均分子量: 182.13 g/mol
単同位体質量: 182.02152329

名称と識別子

優先名称: 2-Hydroxyterephthalic acid
IUPAC: 2-hydroxyterephthalic acid
現地名: 2-ヒドロキシテレフタル酸
英語名: 2-hydroxyterephthalic acid
分子式: C8H6O5
分子量: 182.13

名称と別名

2-Hydroxyterephthalic acid636-94-22-Hydroxy-1,4-benzenedicarboxylic acid2-hydroxyterephthalateDTXSID40212983RefChem:87618DTXCID701354742-hydroxybenzene-1,4-dicarboxylic acidHydroxyterephthalic acidMFCD098353681,4-Benzenedicarboxylic acid, 2-hydroxy-2-hydroxyterephthalicacid

名称をさらに表示

2-ヒドロキシ-1,4-ベンゼンジカルボン酸2-ヒドロキシテレフタル酸2-ヒドロキシベンゼン-1,4-ジカルボン酸ヒドロキシテレフタル酸DK72702-HydroxyterephthaLTerephthalic acid, hydroxy-2-HydroxyterephthalicAcid>2-Hydroxyterephthalic acid 97%

H2BDC-OHNSC-1090982-HYDROXYBENZENE-1,4-DIOIC ACID2-hydroxy terephthalic acid2-Hydroxyterephthalic acid #SCHEMBL193180SCHEMBL6630337SCHEMBL6631013

データベース識別子

CAS: 636-94-2
PubChem CID: 97257
DTXSID: DTXSID40212983
EC Number: 692-426-4
Nikkaji: J94.856J

物性

構造計算による物性

XLogP: 1.5
極性表面積: 94.8 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 312 · 312-317 °C
沸点: 436.9 · 436.9±40.0 °C(Predicted)
比重(密度): 1.612 · 1.612±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.56 · 2.56±0.10(Predicted)
色: White to Yellow to Orange
InChI: InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey: CDOWNLMZVKJRSC-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C(C(O)=O)C=C1O
CAS データベース: 636 · 636-94-2

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 43 reports by companies from 6 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
hs_code: 29182900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Hydroxyterephthalic acid is a useful reagent and reactant in the field of nanotechnology, and material science. Della Pia, A., et al.: Faraday Discuss., 204, 191-213 (2017);

一般的な説明This product has been enhanced for energy efficiency.

上流・下流製品情報

上流原料

下流製品

METHYL 4-FORMYL-3-HYDROXYBENZOATE 2-ペンテン二酸

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