シクロヘキサンカルボニトリル

Cyanocyclohexane

HCID 69834CAS 766-05-2

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CC1CCCCC1
InChIKey: VBWIZSYFQSOUFQ-UHFFFAOYSA-N
分子式: C7H11N
平均分子量: 109.17 g/mol
単同位体質量: 109.08914935

名称と識別子

優先名称: Cyanocyclohexane
IUPAC: cyclohexanecarbonitrile
現地名: シクロヘキサンカルボニトリル
英語名: Cyclohexanecarbonitrile
分子式: C7H11N
分子量: 109.17

名称と別名

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

名称をさらに表示

ヘキサヒドロベンゾニトリルシクロヘキサンカルボニトリル1-シクロヘキサンカルボニトリルシアノシクロヘキサン1α-シクロヘキサンカルボニトリルTIMTEC-BB SBB008404CYCLOHEXANECARBONTRILECYCLOHEXANECARBONTTRILE1-CyclohexanecarbonitrileCyclohexanecarbonitrile99%

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.1
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 103

実験および物理化学的性質

SpringerMaterials PropertiesSchoenflies notation

物理化学的性質

融点: 11 °C · 11 °C (lit.)
沸点: 75 · 75-76 °C/16 mmHg (lit.)
比重(密度): 0.919 g/mL · 0.919 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4505(lit.)
闪点: 149 °F · 149 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: liquid
色: Colourless
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
CAS データベース: 766 · 766-05-2(CAS DataBase Reference)
NISTの化学物質情報: Cyclohexanecarbonitrile(766-05-2)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

wgk: 3
rtecs: GU7280000
ridadr: UN 3276 6.1/PG 3
hs_code: 2926907090
risk_code: 24/25-36/37/38-23/24/25
化審法: 新規公示化学物質（2011年3月31日以前届出）
hazard_code: T
safety_code: 36/37-45-36/37/39-26-23
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用Cyclohexanecarbonitrile 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.