CAS 101048-76-4 2-Fluoro-4-formylbenzonitrile (HCID 11217339)

基本情報

CAS: 101048-76-4
標準SMILES: N#Cc1ccc(C=O)cc1F
InChIKey: MYUPCEIJNBAAFL-UHFFFAOYSA-N
分子式: C8H4FNO
平均分子量: 149.12 g/mol
単同位体質量: 149.02769197

名称と識別子

優先名称: 2-Fluoro-4-formylbenzonitrile
IUPAC: 2-fluoro-4-formylbenzonitrile
現地名: 2-フルオロ-4-ホルミルベンゾニトリル
英語名: 2-Fluoro-4-formyl-benzonitrile
分子式: C8H4FNO
分子量: 149.12

名称と別名

2-Fluoro-4-formylbenzonitrile101048-76-4DTXSID10458977RefChem:87072DTXCID00409796634-440-54-Cyano-3-fluorobenzaldehyde2-fluoro-4-formyl-benzonitrileBENZONITRILE, 2-FLUORO-4-FORMYL-2-Fluoro-4-formylbenzenecarbonitrileMFCD06738989SCHEMBL923510

名称をさらに表示

2-フルオロ-4-ホルミルベンゾニトリル4-シアノ-3-フルオロベンズアルデヒドOlaparib Impurity 1632-Fluoro-4-formylbenzonitrile 98%Benzonitrile, 2-fluoro-4-formyl- (9CI)

DB-0608AC-28645SY026547F1112EN300-248508Z12554467263-Fluoro-4-CyanobenzaldehydeAM84211

データベース識別子

CAS: 101048-76-4
PubChem CID: 11217339
DTXSID: DTXSID10458977
EC Number: 634-440-5
Nikkaji: J1.593.479D

物性

構造計算による物性

XLogP: 1.2
極性表面積: 40.9 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 196

物理化学的性質

融点: 80 · 80-84 °C(lit.)
沸点: 276.4 · 276.4±25.0 °C(Predicted)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
色: White to off-white
InChI: 1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
InChIKey: MYUPCEIJNBAAFL-UHFFFAOYSA-N
SMILES: Fc1cc(C=O)ccc1C#N

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.