사이클로헥사네카본니트릴

Cyanocyclohexane

HCID 69834CAS 766-05-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#CC1CCCCC1
InChIKey: VBWIZSYFQSOUFQ-UHFFFAOYSA-N
분자식: C7H11N
평균 분자량: 109.17 g/mol
단동위원소 질량: 109.08914935

이름 및 식별자

우선 이름: Cyanocyclohexane
IUPAC: cyclohexanecarbonitrile
현지명: 사이클로헥사네카본니트릴
영어명: Cyclohexanecarbonitrile
분자식: C7H11N
분자량: 109.17

이름 및 동의어

CyanocyclohexaneRefChem:129555Cyclohexanecarbonitrile766-05-2HexahydrobenzonitrileCyclohexyl cyanideHexahydrobenzonitril [German]HexahydrobenzonitrilMFCD00040444Cyclohexanecarboxylic acid nitriteEINECS 212-157-4cyclohexankohlenitrile

이름 더 보기

사이클로헥사네카본니트릴TIMTEC-BB SBB008404CYCLOHEXANECARBONTRILECYCLOHEXANECARBONTTRILE1-CyclohexanecarbonitrileCyclohexanecarbonitrile99%

Cyclohexanecarboxylic acid nitrileCyclohexanecarbonitrile, 98%EC 212-157-4AKOS000121155CS-W019522PB47811SY104176cyclohexane carbonitrile

데이터베이스 식별자

CAS: 766-05-2
PubChem CID: 69834
DTXSID: DTXSID30227400
EC Number: 212-157-4
Nikkaji: J154.041F

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 103

실험 및 물리화학적 성질

SpringerMaterials PropertiesSchoenflies notation

물리화학적 성질

녹는점: 11 °C · 11 °C (lit.)
끓는 점: 75 · 75-76 °C/16 mmHg (lit.)
밀도: 0.919 g/mL · 0.919 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.4505(lit.)
인화점: 149 °F · 149 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 액체
색상: 무색
Henry's Law Constant: 7.3 · 7.3×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey: VBWIZSYFQSOUFQ-UHFFFAOYSA-N
SMILES: N#CC1CCCCC1
NIST: Cyclohexanecarbonitrile(766-05-2)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311 (12.2%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10777

Cyclohexanecarbonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (98%)

안전 데이터

wgk: 3
rtecs: GU7280000
ridadr: UN 3276 6.1/PG 3
HS 번호: 2926907090
risk_code: 24/25-36/37/38-23/24/25
hazard_code: T
safety_code: 36/37-45-36/37/39-26-23
포장분류: Ⅲ
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도Cyclohexanecarbonitrile was used as model substrate in rhodium-catalyzed direct ortho-arylation reactions of phenylazoles using arylboron reagents. It was used as probe in the synthesis of an asymmetric, C-magnesiated nitrile.