CAS 29654-55-5 3,5-Dihydroxybenzyl alcohol (HCID 34661)

名称と識別子

優先名称: 3,5-Dihydroxybenzyl alcohol
IUPAC: 5-(hydroxymethyl)benzene-1,3-diol
現地名: 3,5-ジヒドロキシベンジルアルコール
英語名: 3,5-Dihydroxybenzyl alcohol
分子式: C7H8O3
分子量: 140.14

名称と別名

3,5-Dihydroxybenzyl alcohol29654-55-51,3-Benzenediol, 5-(hydroxymethyl)-BENZYL ALCOHOL, 3,5-DIHYDROXY-DTXSID30183830N93GGY9WECRefChem:91546DTXCID70106321249-751-85-(Hydroxymethyl)-1,3-benzenediol5-(Hydroxymethyl)benzene-1,3-diol5-(Hydroxymethyl)resorcinol

名称をさらに表示

3,5-ジヒドロキシベンジルアルコール(3,5-ジヒドロキシフェニル)メタノール5-(ヒドロキシメチル)-1,3-ベンゼンジオール5-(ヒドロキシメチル)ベンゼン-1,3-ジオール3,5-ジヒドロキシベンゼンメタノール5-(ヒドロキシメチル)レソルシノール5-(ヒドロキシメチル)レゾルシノール3,5‐ジヒドロキシベンジルアルコール2-(hydroxymethyl)benzene-1,4-diol3,5-DihydroxybenzylRARECHEM AL BD 02523,5-dihydroxy Methanol3,5-Dihydroxybenzyl alchydroxyMethyl)resorcinol3-dihidroxybenzylalcohol5-Dihydroxybenzylalcohol3，5-dihidroxybenzylalcohol

MFCD000168673,5-DihydroxybenzylalcoholEINECS 249-751-83,5-dihydroxy benzyl alcohol5-HYDROXYMETHYLBENZENE-1,3-DIOLCHEMBL40766145-hydroxymethyl-benzene-1,3-diol3,5-Dihydroxybenzyl alcohol, 99%

データベース識別子

CAS: 29654-55-5
PubChem CID: 34661
DTXSID: DTXSID30183830
ChEMBL: CHEMBL4076614
ChEBI: CHEBI:214756
UNII: N93GGY9WEC
EC Number: 249-751-8
Nikkaji: J41.852H

物性

構造計算による物性

XLogP: 0.3
極性表面積: 60.7 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 95

物理化学的性質

融点: 182 · 182-186 °C (dec.) (lit.)
沸点: 216.62 °C · 216.62°C (rough estimate)
比重(密度): 1.2127 · 1.2127 (rough estimate)
屈折率: 1.4638 · 1.4638 (estimate)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: DMSO、メタノールに可溶。
外見: 結晶性粉末
酸解離定数(Pka): 9.23 · 9.23±0.10(Predicted)
色: オフホワイトからベージュピンクまたはグレー
BRN: 2326351 · 2326351
InChI: InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2
InChIKey: NGYYFWGABVVEPL-UHFFFAOYSA-N
SMILES: C1(O)=CC(CO)=CC(O)=C1
CAS データベース: 29654 · 29654-55-5(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystal 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 (97.9%): 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 47 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

Regulatory Information1,3-Benzenediol, 5-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

法規制情報

Regulatory Information1,3-Benzenediol, 5-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
rtecs: DO1400000
毒性: mouse,LD50,intravenous,750mg/kg (750mg/kg),British Journal of Pharmacology and Chemotherapy. Vol. 22, Pg. 221, 1964.
hs_code: 29052900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye 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 · 4 件

用途有機合成原料。

説明3,5-dihydroxybenzyl alcohol: a kind of critical medicine intermediate and chemical intermediate3,5-Dihydroxybenzyl alcohol is a colourless product with a melting point of 182~186℃. It is soluble in water, ethanol, ether, THF and other polar solvents. This compound is a vital pharmaceutical and chemical intermediate and an essential raw material for organic synthesis. It can be used as a raw material to prepare pseudo-choleretic drugs with intellectual property rights in my country, such as pseudo-amyloid, bonicon, bromoprim, and resveratrol. It has antibacterial, anti-inflammatory, anti-tumour, antioxidant, anti-shock, and coronary heart disease prevention and treatment biological activities. It is mainly isolated from Veratrum ussuri and Veratrum hairy spike produced in Northeast China; it can also be used to synthesize pharmaceutical intermediates such as 3,5-dihydroxybenzaldehyde and 3,5-dihydroxybenzoyl ethyl ketone, and can also be used as an additive in the field of fine chemicals such as daily chemicals.

使用3,5-Dihydroxybenzyl Alcohol is a used as a dendrimer building block.

一般的な説明Aggregation behavior of 3,5-dihydroxybenzyl alcohol based dendritic polymers has been investigated by dynamic light scattering and transmission electron microscopy. Preparation of dendritic polyether macromolecules based on 3, 5-dihydroxybenzyl alcohol building block and having carboxylate groups as chain-ends has been described.