7-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one

HCID 81276CAS 6836-19-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2c(c1)C(=O)CCC2
InChIKey: GABLTKRIYDNDIN-UHFFFAOYSA-N
분자식: C11H12O2
평균 분자량: 176.21 g/mol
단동위원소 질량: 176.08372962

개요

7-Methoxy-3,4-dihydro-1(2H)-naphthalenone is a member of tetralins.

이름 및 식별자

우선 이름: 7-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC: 7-methoxy-3,4-dihydro-2H-naphthalen-1-one
영어명: 7-Methoxy-1-tetralone
분자식: C11H12O2
분자량: 176.21

이름 및 동의어

7-Methoxy-1,2,3,4-tetrahydronaphthalen-1-oneDTXSID30218494EINECS 229-916-0NSC 97611RefChem:546636DTXCID50140985229-916-07-Methoxy-1-tetralone6836-19-77-methoxy-3,4-dihydro-2H-naphthalen-1-one7-METHOXY-3,4-DIHYDRONAPHTHALEN-1(2H)-ONEMFCD00001696

이름 더 보기

7-Methoxy-1-tetralon7-M7-Methoxy-1-tAgomelatine-87-Methoxy-1-tetraLMethoxy-1-tetralone7-methoxy-1-theamine

7-methoxytetralone1(2H)-Naphthalenone, 3,4-dihydro-7-methoxy-7-methoxy-tetralone7-methoxy-1-tetraione7-Methoxy-3,4-dihydro-1(2H)-naphthalenone7-methoxy-1,2,3,4-tetrahydro-1-naphthalenoneH4FZ2W25VZ7-methoxyl-1-tetralone

데이터베이스 식별자

CAS: 6836-19-7
PubChem CID: 81276
DTXSID: DTXSID30218494
ChEMBL: CHEMBL5186804
ChEBI: CHEBI:194932
UNII: H4FZ2W25VZ
EC Number: 229-916-0
Nikkaji: J81.282J

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

물리화학적 성질

녹는점: 59 · 59-63 °C (lit.)
끓는 점: 160 · 160-165 C
밀도: 1.124 · 1.124±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
색상: 흰색에서 베이지색
수용성: 309 mg/L · 309mg/L at 25℃
BRN: 2208389 · 2208389
InChI: InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3
InChIKey: GABLTKRIYDNDIN-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC(OC)=C2)CCC1
LogP: 2.68 · 2.68
NIST: 7 · 7-Methoxy-1-tetralone(6836-19-7)

화학적 성질

Off-White Powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 08-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21501

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: 3
HS 번호: 29145090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-24/25-36-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도7-methoxy-1-tetralone was used in the synthesis of 2,7-dimethoxy-1-tetralone, substituted derivatives of 3a,4,5,6-tetrahydrosuccinimido[3,4-b]acenaphthen-10-one and 13H-benzo[6-7]indolo[3,2-c]quinolines.