4-Methylcatechol (HCID 9958)

名称と識別子

優先名称: 4-Methylcatechol
IUPAC: 4-methylbenzene-1,2-diol
現地名: 4-メチルカテコール
英語名: 4-Methylcatechol
分子式: C7H8O2
分子量: 124.14

名称と別名

4-Methylcatechol452-86-84-methylbenzene-1,2-diol3,4-DihydroxytolueneHomocatechol4-Methyl-1,2-benzenediolHomopyrocatecholp-Methylcatechol1,2-Benzenediol, 4-methyl-Toluene-3,4-diol1,2-Dihydroxy-4-methylbenzenep-Methylpyrocatechol

名称をさらに表示

4-メチルカテコール5-メチル-1,2-ベンゼンジオール5-メチルピロカテコール3,4-トルエンジオール3,4-ジヒドロキシトルエンホモカテコール4-メチル-1,2-ジヒドロキシベンゼン4-メチルベンゼン-1,2-ジオール4-メチルピロカテコール4-メチル-1,2-ベンゼンジオール5-メチルカテコールホモピロカテコール1,2-ジヒドロキシ-4-メチルベンゼンホモブレンツカテキン4‐メチルピロカテコールメチルカテコール, 4-4-メチルカテコール, 96%4-METHYLPYROCATECHOL4-Methycatechol4-Methylcatehol

4-Methyl-1,2-dihydroxybenzenePyrocatechol, 4-methyl-2-Hydroxy-4-methylphenolDTXSID5020861CHEBI:1725412GLI7JGB3DTXCID30861NSC-17489

データベース識別子

CAS: 452-86-8
PubChem CID: 9958
DTXSID: DTXSID5020861
ChEMBL: CHEMBL158766
ChEBI: CHEBI:17254
UNII: 12GLI7JGB3
EC Number: 207-214-5
Nikkaji: J5.755J

物性

構造計算による物性

XLogP: 1.4
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 92

実験および物理化学的性質

LogP · 2 件

1.37

Boiling Point251

Melting Point · 2 件

65

65 °C

Vapor Pressure0.0028 [mmHg]

Physical Description · 2 件

White or light brown solid; [Alfa Aesar MSDS]

Solid

Ionization Efficiency · 6 件

Positive

-0.28

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

物理化学的性質

融点: 67 · 67-69 °C (lit.)
沸点: 251 °C · 251 °C (lit.)
比重(密度): 1.129 g/mL · 1.129 g/mL at 25 °C (lit.)
屈折率: 1.5425 · 1.5425 (estimate)
闪点: 140 °C · 140 °C
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 9.91 · 9.91±0.10(Predicted)
外見: 粉末またはチャンク
色: 白から茶色
比重: 1.129 · 1.129
水溶解度: 溶ける
BRN: 636512 · 636512
InChI: 1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: Cc1ccc(O)c(O)c1
LogP: 1.34 · 1.340 (est)
CAS データベース: 452 · 452-86-8(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,2-Benzenediol, 4-methyl-(452-86-8)
EPAの化学物質情報: 1 · 1,2-Benzenediol, 4-methyl- (452-86-8)

化学的性質

化学的特性white to brown powder or chunks

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.3%): 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, P317, 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 59 reports by companies from 9 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 Information4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; Harmful by inhalation; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS] See Catechol.

Hazard Classes and CategoriesAcute Tox. 4 (11.9%)；Acute Tox. 4 (10.2%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (98.3%)

法規制情報

Regulatory Information4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
rtecs: UX1915000
ridadr: 2811
hs_code: 29072990
risk_code: 36/37/38
化審法: (4)-57
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1(b)
packing_group: III
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites4-methyl-hydroquinone is a known human metabolite of 4-Methylphenol.

MeSH Pharmacological Classification · 3 件

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.

応用分野 · 2 件

用途有機合成原料。

使用4-Methylcatechol is used to synthesize antimicrobial, antioxidant. It also acts as effective inhibitor. It can be used to produce 4-bromo-5-methyl-pyrocatechol. It Increases Brain-Derived Neurotrophic Factor Content and mRNA Expression in Cultured Brain Cells and in Rat Brain In Vivo.

調製方法

純化方法Crystallise the catechol from *C6H6. The purity is checked by TLC. Crystallise it from high-boiling pet ether and distil it in a vacuum. [Beilstein 6 IV 5878.]

上流・下流製品情報

上流原料

下流製品

2-メトキシ-4-メチルフェノール 3,4-ジメトキシフェノール 4-Methylcatecholdimethylacetate 4-メチルピコリン酸メチル 4-エチルレソルシノール 3,4-ジメトキシトルエン 2-メトキシ-5-メチルフェノール 7-メチル-2H-1,5-ベンゾジオキセピン-3(4H)-オン

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]

補足説明

定義ChEBI: A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.

4-メチルカテコール

基本情報