3,4,5-Trimethoxyphenol (HCID 69505)

名称と識別子

優先名称: 3,4,5-Trimethoxyphenol
IUPAC: 3,4,5-trimethoxyphenol
現地名: 3,4,5-トリメトキシフェノール
英語名: 3,4,5-Trimethoxyphenol
分子式: C9H12O4
分子量: 184.19

名称と別名

3,4,5-TrimethoxyphenolAntiarol642-71-7Phenol, 3,4,5-trimethoxy-WXG8D4R582EINECS 211-387-2AI3-38432CHEBI:2760DTXSID20214405TRIMETHOXYPHENOL, 3,4,5-3',4',5'-TRIMETHOXYPHENOLRefChem:485777

名称をさらに表示

3,4,5-トリメトキシフェノールアンチアロール3,4,5‐トリメトキシフェノールAnitarol3,4,5-Trimethoxyphen1,3,5-TRIMETHOXYPHENOLAntiarol, 10 mM in DMSO3,4,5-Trimethoxyphenol 97%3,4,5-Trimethoxyphenol, 98.5+%3,4,5-TRIMETHOXYPHENOL 98%min

DTXCID80136896211-387-2MFCD000083893,4,5-trimethoxy-phenolantiaiol3,4,5-TRIMETHOXY PHENOLSpectrum_000525SpecPlus_000623

データベース識別子

CAS: 642-71-7
PubChem CID: 69505
DTXSID: DTXSID20214405
ChEMBL: CHEMBL1319047
ChEBI: CHEBI:2760
UNII: WXG8D4R582
EC Number: 211-387-2
Nikkaji: J107.381H

物性

構造計算による物性

XLogP: 0.5
極性表面積: 47.9 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 137

実験および物理化学的性質

Kovats Retention Index · 2 件

1614；1599

3049；3049；3044；3060；3026；3060；3065

Collision Cross Section · 2 件

133.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

145.13 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；130.28 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；132.66 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；145.67 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 145 · 145-149 °C
沸点: 278.13 °C · 278.13°C (rough estimate)
比重(密度): 1.2067 · 1.2067 (rough estimate)
屈折率: 1.4345 · 1.4345 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルムに可溶。
外見: 粉末および/またはチャンク
酸解離定数(Pka): 9.72 · 9.72±0.23(Predicted)
色: ライトイエロー～ベージュ～ライトブラウン
BRN: 1958573 · 1958573
InChI: 1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
InChIKey: VTCDZPUMZAZMSB-UHFFFAOYSA-N
SMILES: COc1cc(O)cc(OC)c1OC
CAS データベース: 642 · 642-71-7(CAS DataBase Reference)
NISTの化学物質情報: 3 · Phenol, 3,4,5-trimethoxy-(642-71-7)

化学的性質

化学的特性light yellow to brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
hs_code: 29095000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3,4,5-Trimethoxyphenol is a useful synthetic intermediate in the synthesis of Thymonin (T413210); a flavonoid compound with potential antioxidant activity against peroxyl radicals.

調製方法 · 1 件

純化方法Recrystallise the phenol from 10 times its weight of H2O (white needles, m 148o). The acetyl derivative crystallises as elongated prisms from EtOH with m 74o. [Chapman et al. J Chem Soc 3028 1927, Shriner et al. J Am Chem Soc 61 2325 1939, Beilstein 6 H 1154, 6 II 1118, 6 III 6656.]