4-メチルカテコール
4-Methylcatechol
基本情報
- CAS
452-86-8- 標準SMILES
Cc1ccc(O)c(O)c1- InChIKey
ZBCATMYQYDCTIZ-UHFFFAOYSA-N- 分子式
- C7H8O2
- 平均分子量
- 124.14 g/mol
- 単同位体質量
- 124.05242949
概要
4-methylcatechol is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as an antioxidant, a carcinogenic agent, a hapten, a plant metabolite and a human metabolite.
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-MethylcatecholToluene-3,4-diol1,2-Benzenediol, 4-methyl-1,2-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 Ų
- 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
- 92.9
実験および物理化学的性質
Chemical ClassesOther Classes -> Phenols
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesBoiling point
LogP
1.37
1.37
Melting Point65 °C
Vapor Pressure0.0028 [mmHg]
Physical Description
White or light brown solid; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
-0.28
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
121 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
121.5 Ų [M-H]-
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
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%)
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
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
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
関連反応
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化合物ノート
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