6-Methoxy-alpha-tetralone (HCID 14112)

概要

6-Methoxy-1-tetralone is a member of tetralins.

名称と識別子

優先名称: 6-Methoxy-alpha-tetralone
IUPAC: 6-methoxy-3,4-dihydro-2H-naphthalen-1-one
現地名: 6-メトキシ-1-テトラロン
英語名: 6-methoxy-1-tetralone
分子式: C11H12O2
分子量: 176.21

名称と別名

6-Methoxy-1-tetralone1078-19-96-methoxy-3,4-dihydronaphthalen-1(2H)-one6-Methoxy-alpha-tetralone6-methoxy-3,4-dihydro-2H-naphthalen-1-one1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-6-Methoxy-3,4-dihydro-1(2H)-naphthalenone6-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one6-Methoxy-.alpha.-tetralone3,4-Dihydro-6-methoxy-1(2H)-naphthalenoneDTXSID6057617EINECS 214-078-0

名称をさらに表示

6-メトキシ-1-テトラロン6-メトキシ-α-テトラロン6-メトキシテトラリン-1-オン6-メトキシ-3,4-ジヒドロ-1(2H)-ナフタレノン3,4-ジヒドロ-6-メトキシナフタレン-1(2H)-オン6-メトキシ-1,2,3,4-テトラヒドロナフタレン-1-オン6-メトキシ-3,4-ジヒドロナフタレン-1(2H)-オン3,4-ジヒドロ-6-メトキシ-1(2H)-ナフタレノン6メトキシ1テトラロン6‐メトキシ‐1‐テトラロン6-メトキシ-1-テトラロン, 99%6-Methoxy6-METHOXY TETRALONE6-Methoxy-1-tertralone

NSC 41700NSC-41700IA52U30635DTXCID70314066-Methoxy-1,2,3,4-tetrahydro-1-naphthalenoneEC 214-078-01-oxo-1,2,3,4-tetrahydro-6-methoxynaphthalene1,2,3,4-TETRAHYDRO-6-METHOXY-1-NAPHTHALENONE

データベース識別子

CAS: 1078-19-9
PubChem CID: 14112
DTXSID: DTXSID6057617
ChEMBL: CHEMBL1900603
ChEBI: CHEBI:194913
UNII: IA52U30635
EC Number: 214-078-0
Nikkaji: J7.239G

物性

構造計算による物性

XLogP: 2
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 200

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Ketones

Physical DescriptionSolid; [Merck Index] Light yellow crystalline powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 77 · 77-79 °C (lit.)
沸点: 171 °C/11 · 171 °C/11 mmHg (lit.)
比重(密度): 1.0558 · 1.0558 (rough estimate)
屈折率: 1.525 · 1.5250 (estimate)
闪点: 171 °C/11mm · 171°C/11mm
貯蔵温度: Sealed in dry,Room Temperature
外見: 微結晶性粉末
色: 黄色から薄茶色
PH: 5.96 at · 5.96 at 23℃ and 10g/L
Merck: 14 · 14,6000
BRN: 972739 · 972739
InChI: 1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
InChIKey: MNALUTYMBUBKNX-UHFFFAOYSA-N
SMILES: COc1ccc2C(=O)CCCc2c1
CAS データベース: 1078 · 1078-19-9(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-(1078-19-9)
EPAの化学物質情報: 1 · 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy- (1078-19-9)

化学的性質

化学的特性yellow to light brown fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 01-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/15925

1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29145000
risk_code: 22-36/37/38-20/21/22
化審法: (4)-371
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 24/25-36-26
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Skin Sens. 1B
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesUsed to make estrane derivatives and 19-norsteroids; [Merck Index]

General Manufacturing Information1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-: ACTIVE

応用分野

用途有機合成原料。

使用6-Methoxy-1-tetralone is a reagent useful in the synthesis of (2-(furanyl)vinyl)-1-tetralone chalcones which possesses anticancer agents and inducers of apoptosis.

調製方法 · 1 件

製造方法(1) Reacting anisole with an acylating agent in Lewis acid and a solvent at the temperature of-10-40 ℃ to generate an intermediate 1, wherein the molar ratio of the Lewis acid to the acylating agent to the anisole is 1-10: 1-10: 1, the Lewis acid is selected from one or more of concentrated sulfuric acid, phosphoric acid, polyphosphoric acid, zinc chloride, aluminum trichloride, superacid and heteropoly acid; (2) the intermediate 1 does not need to be separated, the temperature is raised to 70-120 ℃, and the intermediate 1 continues to react to generate 6-methoxy-1-tetralone; (3) cooling the reaction product, adding water to stop the reaction, extracting, purifying and desolventizing to obtain a crude product of the 6-methoxy-1-tetralone, and refining the crude product by a solvent to obtain a high-purity product.