7-메톡시-3,4-디하이드로-1-나프탈레닐-아세토니트릴

(7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile

HCID 11287102

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 861960-34-1
표준 SMILES: COc1ccc2c(c1)C(CC#N)=CCC2
InChIKey: MGJHVZKRAOYORH-UHFFFAOYSA-N
분자식: C13H13NO
평균 분자량: 199.25 g/mol
단동위원소 질량: 199.09971404

이름 및 식별자

우선 이름: (7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile
IUPAC: 2-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile
현지명: 7-메톡시-3,4-디하이드로-1-나프탈레닐-아세토니트릴
영어명: 7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile
분자식: C13H13NO
분자량: 199.25

이름 및 동의어

861960-34-1DTXSID00461218(7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrileRefChem:405319DTXCID90412037617-813-72-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile7-METHOXY-3,4-DIHYDRO-1-NAPHTHALENYL-ACETONITRILEMFCD098408847-METHOXY-3,4DIHYDRO-1-NAPHTHALENYLACCETONITRILEAgomelatine Impurity N10

이름 더 보기

7-메톡시-3,4-디하이드로-1-나프탈레닐-아세토니트릴3,4-Dihydro-7-Methoxy-1-naphthaleneacetonitrile1-Naphthaleneacetonitrile, 3,4-dihydro-7-methoxy-Hydrocortisone Acetate Impurity 3 (Hydrocortisone Acetate EP Impurity C)7-Methoxy-3,4-Dihydro-1-Naphthalenyl-acetonitrile 7-METHOXY-3,4-DIHYDRO-1-NAPHTHALENYL-ACETONITRILE

(7-Methoxy-3,4-dihydro-1-naphthalenyl)acetonitrileSCHEMBL2285874SCHEMBL30692241MGJHVZKRAOYORH-UHFFFAOYSA-NAKOS006326876BS-18946CS-0317069(7-Methoxy-3,4-dihydro-1-naphthyl)acetonitrile

데이터베이스 식별자

CAS: 861960-34-1
PubChem CID: 11287102
DTXSID: DTXSID00461218
EC Number: 617-813-7

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 33 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 299

물리화학적 성질

녹는점: 41 · 41-43°C
끓는 점: 349.6 · 349.6±42.0 °C(Predicted)
밀도: 1.091 · 1.091±0.06 g/cm3(Predicted)
증기압: 0.001 Pa · 0.001Pa at 25℃
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 고체
색상: 회백색
InChI: InChI=1S/C13H13NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h4-6,9H,2-3,7H2,1H3
InChIKey: MGJHVZKRAOYORH-UHFFFAOYSA-N
SMILES: C1(CC#N)C2=C(C=CC(OC)=C2)CCC=1
LogP: 2.42 at · 2.42 at 30℃ and pH6.6

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationREACH registered substance: (7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile (EC: 617-813-7)

Hazard Classes and CategoriesNot Classified

안전 데이터

HS 번호: 2926907090

화학 및 산업

응용 분야

개요7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile is an impurity standard compound and an intermediate component of agomelatine. It is mainly used in the field of analytical research or organic synthesis.

용도7-Methoxy-3,4-dihydro-1-naphthalenyl-acetonitrile (cas# 861960-34-1) is a compound useful in organic synthesis.