6-Methoxy-alpha-tetralone (HCID 14112)

개요

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

이름 및 식별자

우선 이름: 6-Methoxy-alpha-tetralone
IUPAC: 6-methoxy-3,4-dihydro-2H-naphthalen-1-one
현지명: 6-메톡시-1-테트라론
영어명: 6-methoxy-1-tetralone
분자식: C11H12O2
분자량: 176.21

이름 및 동의어

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

이름 더 보기

6-메톡시-1-테트라론6-메톡시-1,2,3,4-테트라히드로나프탈렌-1-온6-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 200

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones

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

물리화학적 성질

녹는점: 77 · 77-79 °C (lit.)
끓는 점: 171 °C/11 · 171 °C/11 mmHg (lit.)
밀도: 1.0558 · 1.0558 (rough estimate)
굴절률: 1.525 · 1.5250 (estimate)
인화점: 171 °C/11mm · 171°C/11mm
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 미세 결정성 분말
색상: 노란색에서 밝은 갈색까지
수소이온지수(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
NIST: 1 · 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-(1078-19-9)
EPA: 1 · 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy- (1078-19-9)

화학적 성질

yellow to light brown fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29145000
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 24/25-36-26
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Skin Sens. 1B
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

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

응용 분야

용도6-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.

제조 방법 · 1건

(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.