3,4,5-トリフルオロベンゾニトリル

3,4,5-Trifluorobenzonitrile

HCID 593814

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 134227-45-5
標準SMILES: N#Cc1cc(F)c(F)c(F)c1
InChIKey: XFKYJMGXZXJYBS-UHFFFAOYSA-N
分子式: C7H2F3N
平均分子量: 157.09 g/mol
単同位体質量: 157.01393372

概要

structure in first source

名称と識別子

優先名称: 3,4,5-Trifluorobenzonitrile
IUPAC: 3,4,5-trifluorobenzonitrile
現地名: 3,4,5-トリフルオロベンゾニトリル
英語名: 3,4,5-Trifluorobenzonitrile
分子式: C7H2F3N
分子量: 157.09

名称と別名

3,4,5-Trifluorobenzonitrile134227-45-5DTXSID10344003RefChem:485707DTXCID40295079622-872-7MFCD000749483,4,5-trifluorobenzenecarbonitrile3,4,5-Trifluoro-1-cyano benzeneBENZONITRILE, 3,4,5-TRIFLUORO-SCHEMBL1576033,4,5-trifluoro-benzonitrile

名称をさらに表示

3,4,5-トリフルオロベンゾニトリル３·４·５トリフルオロベンゾニトリル3,4,5-carbonitrile3,4,5-Trifluorobenzo3-flurophenylacetic acid3,4,5-Trifluorocyanophenyl3,4,5-Trifluorobenzonitrile99%3,4,5-Trifluorobenzonitrile 99%3,4,5-Trifluorobenzonitrile, 97+%

SCHEMBL171106083,4,5-Trifluorobenzonitrile, 99%BBL011049CK2155SBB063861AKOS005622524AC-4108CS-W019259

データベース識別子

CAS: 134227-45-5
PubChem CID: 593814
DTXSID: DTXSID10344003
EC Number: 622-872-7
Nikkaji: J2.470.558G

物性

構造計算による物性

XLogP: 2
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: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 173

物理化学的性質

融点: 45 · 45-47 °C(lit.)
沸点: 72 · 72-73 °C10 mm Hg(lit.)
比重(密度): 1.2465 · 1.2465 (estimate)
闪点: 145 °F · 145 °F
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Almost white
BRN: 7702244 · 7702244
InChI: InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChIKey: XFKYJMGXZXJYBS-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(F)=C(F)C(F)=C1
CAS データベース: 134227 · 134227-45-5(CAS DataBase Reference)

化学的性質

化学的特性semi-transparent crystals

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H228 (83.7%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.