CAS 219873-06-0 3-Fluoro-4-hydroxymethylbenzonitrile (HCID 11480543)

基本情報

CAS: 219873-06-0
標準SMILES: N#Cc1ccc(CO)c(F)c1
InChIKey: YGAURRAHPYQHDC-UHFFFAOYSA-N
分子式: C8H6FNO
平均分子量: 151.14 g/mol
単同位体質量: 151.04334203

名称と識別子

優先名称: 3-Fluoro-4-hydroxymethylbenzonitrile
IUPAC: 3-fluoro-4-(hydroxymethyl)benzonitrile
現地名: 3-フルオロ-4-(ヒドロキシメチル)ベンゾニトリル
英語名: 4-Cyano-2-fluorobenzyl alcohol
分子式: C8H6FNO
分子量: 151.14

名称と別名

3-Fluoro-4-hydroxymethylbenzonitrileRefChem:501759683-699-03-fluoro-4-(hydroxymethyl)benzonitrile219873-06-04-cyano-2-fluorobenzyl alcoholMFCD090377793-Fluoro-4-(hydroxymethyl)-benzonitrileBenzonitrile, 3-fluoro-4-(hydroxymethyl)-CL9328AKOS009345801AC-26131

名称をさらに表示

3-フルオロ-4-(ヒドロキシメチル)ベンゾニトリル4-Cyano-2-florobenzyl alcohol2-fluoro-4-cyanobenzyl alcohol4-hydroxymethyl-3-fluorobenzonitrile3-(cyanomethyl)-4-fluorobenzyl alcohol3-Fluoro-4-(hydroxymethyl)benzonitrile 97%3-Fluoro-4-(hydroxymethyl)benzonitrile99+%Benzonitrile, 3-fluoro-4-(hydroxymethyl)- (9CI)

3-Fluoro-4-(hydroxymethyl)benzonitrile, 97%AMY14304SCHEMBL1162443SCHEMBL15018170SCHEMBL29518342SCHEMBL29924288DTXSID904671683-Fluoro-4-hydroxymethylbenzonitril

データベース識別子

CAS: 219873-06-0
PubChem CID: 11480543
DTXSID: DTXSID90467168
EC Number: 683-699-0

物性

構造計算による物性

XLogP: 0.9
極性表面積: 44 Å²
水素結合供与体数: 1
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: 174

物理化学的性質

融点: 63 · 63-68°C
沸点: 288.8 · 288.8±30.0 °C(Predicted)
比重(密度): 1.27 g/mL · 1.27 g/mL at 25 °C
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 13.51 · 13.51±0.10(Predicted)
外見: crystalline powder
色: Faint/pale lemon/gold
InChI: InChI=1S/C8H6FNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2
InChIKey: YGAURRAHPYQHDC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CO)C(F)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesEye Dam. 1 (95.2%)

安全データ

wgk: 1
hs_code: 2926907090
risk_code: 41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Dam. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-Cyano-2-fluorobenzyl alcohol is an essential drug intermediate and is widely applied to the synthesis of various drugs. For example: S1P1 Receptor agonists, drugs for treating Alzheimer's disease BMS708163, amides for treating arrhythmia, etc.