3-フルオロ-p-トルニトリル

3-Fluoro-4-methylbenzonitrile

HCID 585140CAS 170572-49-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(C#N)cc1F
InChIKey: KUQQONVKIURIQU-UHFFFAOYSA-N
分子式: C8H6FN
平均分子量: 135.14 g/mol
単同位体質量: 135.04842741

名称と識別子

優先名称: 3-Fluoro-4-methylbenzonitrile
IUPAC: 3-fluoro-4-methylbenzonitrile
現地名: 3-フルオロ-p-トルニトリル
英語名: 3-Fluoro-4-methylbenzonitrile
分子式: C8H6FN
分子量: 135.14

名称と別名

3-Fluoro-4-methylbenzonitrile170572-49-3DTXSID10342862RefChem:501791DTXCID70293942626-846-6Benzonitrile, 3-fluoro-4-methyl-3-Fluoro-p-tolunitrile2-Fluoro-4-cyanotolueneMFCD001531743-fluoro-4-methylbenzenecarbonitrile4-cyano-2-fluorotoluene

名称をさらに表示

3-フルオロ-p-トルニトリル3-フルオロ-4-メチルベンゾニトリル3-Fluoro-4-methylben3-Fluoro-p-tolunitrile>Fluoro-4-methylbenzonitrile3-Fluoro-p-tolunitrile (CN=1)4-METHYL-3-FLUOROBENZONITRILE4-Cyano-2-fluoro-1-methylbenzene

3-fluoro-4-methyl-benzonitrile3-fluoro-4methylbenzonitrileSCHEMBL100004orb3030368SCHEMBL13128494-Methyl-3-fluoro-benzonitrile3-Fluoro-4-methylbenzonitrile #Fr13964

データベース識別子

CAS: 170572-49-3
PubChem CID: 585140
DTXSID: DTXSID10342862
EC Number: 626-846-6
Nikkaji: J1.298.332H

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: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 47 · 47-51 °C
沸点: 204 °C · 204°C
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
闪点: 182 °F · 182 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Orange to Green
BRN: 7700177 · 7700177
InChI: InChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey: KUQQONVKIURIQU-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C)C(F)=C1
CAS データベース: 170572 · 170572-49-3(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (16%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.