2,6-Dimethylol-p-cresol (HCID 7039)

名称と識別子

優先名称: 2,6-Dimethylol-p-cresol
IUPAC: 2,6-bis(hydroxymethyl)-4-methylphenol
現地名: 2,6-ビス(ヒドロキシメチル)-p-クレゾール
英語名: 2,6-Bis(hydroxymethyl)-p-cresol
分子式: C9H12O3
分子量: 168.19

名称と別名

2,6-Bis(hydroxymethyl)-p-cresol91-04-32,6-Bis(hydroxymethyl)-4-methylphenol2,6-Dimethylol-p-cresol2-Hydroxy-5-methyl-1,3-benzenedimethanol1,3-BENZENEDIMETHANOL, 2-HYDROXY-5-METHYL-2,6-Dimethylol-4-methylphenol2,6-Di(hydroxymethyl)-p-cresolNSC 15838alpha1,alpha,2-TrihydroxymesityleneEINECS 202-036-4BRN 1240237

名称をさらに表示

2,6-ビス(ヒドロキシメチル)-p-クレゾール2-ヒドロキシ-5-メチルベンゼン-1,3-ジメタノール2,6-ジメチロール-p-クレゾール2-ヒドロキシ-5-メチルベンゼン-1,3-ビスメタノール2-ヒドロキシ-5-メチル-1,3-ベンゼンジメタノール2,6-ビス(ヒドロキシメチル)-4-メチルフェノール4-メチル-2,6-ビス(ヒドロキシメチル)フェノール2,6‐ビス(ヒドロキシメチル)‐P‐クレゾール(2-Hydroxy-5-Methyl-1,3-phenylene)diMethanol2,6-BIS(HYDROXYMETHYL)-4-CRESOL3,5-bis(hydroxymethyl)-p-cresolAKOS BC-1882AKOS BBS-00000256RARECHEM AL BD 0246

Q99HT08S5NDML-PC.alpha.1,.alpha.3-Mesitylenediol, 2-hydroxy-NSC-1583826DMPCalpha(sup 1),alpha(sup 3),2-Trihydroxymesitylenealpha1,alpha3-Mesitylenediol, 2-hydroxy-DTXSID2059017

データベース識別子

CAS: 91-04-3
PubChem CID: 7039
DTXSID: DTXSID2059017
UNII: Q99HT08S5N
EC Number: 202-036-4
Nikkaji: J182.075C

物性

構造計算による物性

XLogP: 0.7
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: 2
重原子数: 12
形式電荷: 0
複雑度: 124

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 128 · 128-130 °C(lit.)
沸点: 237.12 °C · 237.12°C (rough estimate)
比重(密度): 1.0812 · 1.0812 (rough estimate)
蒸気密度: 5.8 · 5.8 (vs air)
屈折率: 1.4371 · 1.4371 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: very faint turbidity in THF
外見: powder to crystal
酸解離定数(Pka): 10.2 · 10.20±0.23(Predicted)
色: White to Yellow to Orange
BRN: 1240237 · 1240237
InChI: InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3
InChIKey: KUMMBDBTERQYCG-UHFFFAOYSA-N
SMILES: C1(CO)=CC(C)=CC(CO)=C1O
CAS データベース: 91 · 91-04-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · A1,a3-mesityllenediol, 2-hydroxy-(91-04-3)
EPAの化学物質情報: 1 · 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- (91-04-3)

化学的性質

化学的特性brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.

Warning

H315 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: 1,3-Benzenedimethanol, 2-hydroxy-5-methyl-

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: CZ6440000
hs_code: 29072990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
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

用途と製造

General Manufacturing Information1,3-Benzenedimethanol, 2-hydroxy-5-methyl-: ACTIVE

応用分野

用途有機合成原料。

使用2,6-Bis(hydroxymethyl)-p-cresol was used as a bridging ligand in binuclear oxovanadium(V) compound, which on exposure to white light and aerial oxygen forms an oligomeric compound.

調製方法 · 1 件

製造方法The synthesis method for 2,6-Bis(hydroxymethyl)-p-cresol is as follows:Aqueous formaldehyde (21.5 g, 37%) is added to a solution of p-cresol (10.8 g, 0.1 mol) and NaOH (5.0 g) in HO (20 mL).The mixture is stirred at room temperature for 24 hours.The mixture is filtered and washed with saturated aqueous NaCl (100 mL).The resulting salt is dissolved in water (400 mL) and neutralized with acetic acid.Pale pink crystals are obtained and filtered.The crystals are washed with H2O and dissolved in hot ethyl acetate (40 mL).The solution is dried over Na2SO4 and filtered while still hot.The solution is concentrated to 27 mL and recrystallized overnight.The product crystals are filtered and washed with cold ethyl acetate.The crystals are air dried.