基本情報
- 標準SMILES
COc1cccc(O)c1- InChIKey
ASHGTJPOSUFTGB-UHFFFAOYSA-N- 分子式
- C7H8O2
- 平均分子量
- 124.14 g/mol
- 単同位体質量
- 124.0524295
概要
3-methoxyphenol is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a monomethoxybenzene and a member of phenols. It is functionally related to a resorcinol.
名称と識別子
- 優先名称
- 3-Methoxyphenol
- IUPAC
- 3-methoxyphenol
- 現地名
- 3-メトキシフェノール
- 英語名
- 3-Methoxyphenol
- 分子式
- C7H8O2
- 分子量
- 124.14
名称と別名
名称をさらに表示
データベース識別子
- CAS
150-19-6- PubChem CID
- 9007
- DTXSID
DTXSID0022012- ChEMBL
CHEMBL57891- ChEBI
CHEBI:52678- UNII
- HXB7441U87
- EC Number
- 205-754-6
- Nikkaji
- J2.030C
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 29.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 83
実験および物理化学的性質
物理化学的性質
- 融点
- -17 °C · -17 °C
- 沸点
- 113 · 113-115 °C/5 mmHg (lit.)
- 比重(密度)
- 1.131 g/mL · 1.131 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.552(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- 外見
- 液体
- 酸解離定数(Pka)
- 9.65 · 9.65(at 25℃)
- 色
- クリアピンク~レッド~ブラウン
- 臭い (Odor)
- 1 · ジプロピレングリコール中1.00%。フェノール系
- 水溶解度
- わずかに溶ける
- BRN
- 1209898 · 1209898
- Henry's Law Constant
- 1.7 · 1.7×102 mol/(m3Pa) at 25℃, Abraham et al. (1994)
- 化粧品成分の機能
- スキンコンディショニング
- InChI
- 1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
- InChIKey
- ASHGTJPOSUFTGB-UHFFFAOYSA-N
- SMILES
- COc1cccc(O)c1
- LogP
- 1.34 · 1.340
- CAS データベース
- 150 · 150-19-6(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Methoxyphenol(150-19-6)
- EPAの化学物質情報
- 3 · Phenol, 3-methoxy- (150-19-6)
化学的性質
化学的特性Clear pink red liquid
安全と法規制
GHS分類
GHS Classification
Danger
H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, 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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Phenol, 3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Methoxyphenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A severe eye irritant; Causes flaccid paralysis without anesthesia, tremor, and muscle contraction or spasticity in oral lethal-dose studies of mice and rats; Causes liver and kidney changes and degenerative changes to brain in repeated-dose inhalation studies of guinea pigs; Human inhalation of 0.230 mg/m3 causes muscle weakness, headache, and irritability; [RTECS] A skin, eye, and mucous membrane irritant; Reportedly causes changes or disorders in menstrual cycles; [OSHA] An irritant that may cause serious eye injury; Harmful by ingestion and inhalation; Toxic by skin absorption; [Sigma-Aldrich MSDS]
毒性情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SL7524000
- ridadr
- UN 2810 6.1/PG 3
- 毒性
- human,TCLo,inhalation,230ug/m3/22W (0.23mg/m3),BEHAVIORAL: IRRITABILITYBEHAVIORAL: MUSCLE WEAKNESSBEHAVIORAL: HEADACHE,Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972.
- hs_code
- 29095090
- risk_code
- 20/21/22-36/38-41-36/37/38-43-36-22
- 化審法
- (3)-567
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 26-36/37/39-46-37/39-24/25
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2
- ストレージクラス
- 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
用途と製造
応用分野
解説メトキシフェノールとは、の水素原子1つがメトキシ基に置換した有機化合物です。 フェノール類の1種です。ヒドロキシアニソールとも呼ばれています。パラ体・オルト体・メタ体の異性体が存在し、p-メトキシフェノール、o-メトキシフェノール、m-メトキシフェノールの3種類です。 いずれの異性体も、分子式はC7H8O2で、分子量は124.14です。
使用A phenol derivative, 3-Methoxyphenol can be used as catalysts and as building blocks in synthesis of organic compounds such as antioxidants.
一般的な説明3-Methoxyphenol is a phenolic aroma compound typically present in food and beverage products.
使用用途m-メトキシフェノールは、抗酸化剤などの有機化合物を合成する際に、触媒やビルディングブロックとして使用されています。さらに、ガスクロマトグラフィー分析における標準物質としての用途もあります。
調製方法
製造方法synthesis of 3-methoxyphenol: The 1 mole of resorcinol is treated rapidly with stirring, in a three-necked flask provided with a reflux condenser, stirrer, internal thermometer, and dropping funnel, with 1.25 mole of 10% sodium hydroxide. With vigorous stirring, 1 mole of dimethyl sulfate is added in such a way that the temperature remains below 40° C (water cooling). To complete the reaction and to destroy unchanged dimethyl sulfate, the mixture is then heated for 30 min on a boiling water bath. After cooling, the organic layer is separated off and the aqueous solution is extracted several times with ether. The combined organic phases are washed with dilute sodium carbonate and then with water, dried with calcium chloride, and fractionated. Unchanged resorcinol can be recovered by acidifying the aqueous reaction solution and the wash water and extracting them with ether. The yield of 3-methoxyphenol is 50%, b.p. 113-115 °C/5 mm; b.p. 144°C/25mm; n20/D 1.552; d=1.131 g/mL at 25 °C. Organicum. Practical Handbook of Organic Chemistry, by Heinz Becker, Werner Berger and Günter Domschke, Addison-Wesley Pub. Co, 206-207, (1973)
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: 3-methoxyphenol is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol.
関連反応
関連ノート
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