기본 정보
- CAS
13612-59-4- 표준 SMILES
N#CC1C=CC=CC=C1- InChIKey
LADCKIXFXIKHQM-UHFFFAOYSA-N- 분자식
- C8H7N
- 평균 분자량
- 117.15 g/mol
- 단동위원소 질량
- 117.05784923
이름 및 식별자
- 우선 이름
- 2,4,6-Cycloheptatriene-1-carbonitrile
- IUPAC
- cyclohepta-2,4,6-triene-1-carbonitrile
- 현지명
- 2,4,6-사이클로헵타트리엔-1-카보니트릴
- 영어명
- 2,4,6-Cycloheptatriene-1-carbonitrile
- 분자식
- C8H7N
- 분자량
- 117.15
이름 및 동의어
13612-59-42,4,6-Cycloheptatriene-1-carbonitrileDTXSID70159670RefChem:442844DTXCID4082161683-632-5Cyclohepta-2,4,6-trienecarbonitrilecyclohepta-2,4,6-triene-1-carbonitrile1,3,5-Cycloheptatriene-7-carbonitrile1-Cyano-2,4,6-cycloheptatrieneMFCD001919657-cyanotropilidene
이름 더 보기
2,4,6-사이클로헵타트리엔-1-카보니트릴7-cyanocyclohetatriene2,4,6-cycloheptartriene-1-carbonitrile
7-Cyanocycloheptatriene7-Cyano-1,3,5-cycloheptatriene2,4,6-CycloheptatrienecarbonitrileSCHEMBL7092093Cyclohepta-246-trienecarbonitrileAKOS015901887DS-16165DB-038071
데이터베이스 식별자
- CAS
13612-59-4- PubChem CID
- 139516
- DTXSID
DTXSID70159670- EC Number
- 683-632-5
- Nikkaji
- J145.110C
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 23.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 196
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
물리화학적 성질
- 끓는 점
- 51 · 51-53 °C/1.5 mmHg (lit.)
- 밀도
- 1.017 g/mL · 1.017 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.533(lit.)
- 인화점
- 185 °F · 185 °F
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- liquid
- InChI
- 1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H
- InChIKey
- LADCKIXFXIKHQM-UHFFFAOYSA-N
- SMILES
- N#CC1C=CC=CC=C1
- NIST
- 2 · 2,4,6-Cycloheptatriene-1-carbonitrile(13612-59-4)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- ridadr
- NA 1993 / PGIII
- HS 번호
- 2926907090
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도2,4,6-Cycloheptatriene-1-carbonitrile (7-cyanocycloheptatriene ) may be used in the synthesis of 7-carbomethoxycycloheptatriene. It may be used as model compound for EPR and intramolecular proton transfer studies of cycloheptatriene radicals and anions. It can also be used to generate dihydroazocines and hydrooxocins.
일반 설명2,4,6-Cycloheptatriene-1-carbonitrile (7-Cyanocycloheptatriene) is a 7-substituted cycloheptatriene. Its synthesis by reacting tropylium cation with cyanide anion has been described. 2,4,6-cycloheptatriene-1-carbonitrile affords toluene or toluonitrile during flash photolysis studies. Its diamagnetic susceptibility has been determined, which is useful for the derivation of its susceptibility exaltation. It reacts with acetyl acetone in the presence of Mn(OAc)3 to form products derived from the norcaradiene structure.
상·하류 제품 정보
하류 제품
공급사20 곳
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