CAS 405-04-9 3-Fluoro-4-hydroxybenzonitrile (HCID 2782944)

基本情報

CAS: 405-04-9
標準SMILES: N#Cc1ccc(O)c(F)c1
InChIKey: DPSSSDFTLVUJDH-UHFFFAOYSA-N
分子式: C7H4FNO
平均分子量: 137.11 g/mol
単同位体質量: 137.02769197

名称と識別子

優先名称: 3-Fluoro-4-hydroxybenzonitrile
IUPAC: 3-fluoro-4-hydroxybenzonitrile
現地名: 3-フルオロ-4-ヒドロキシベンゾニトリル
英語名: 3-Fluoro-4-hydroxybenzonitrile
分子式: C7H4FNO
分子量: 137.11

名称と別名

3-Fluoro-4-hydroxybenzonitrile405-04-94-cyano-2-fluorophenolDTXSID90382367RefChem:501758DTXCID70333392609-838-7MFCD00215834Benzonitrile, 3-fluoro-4-hydroxy-3-fluoro-4-hydroxy-benzonitrile4-cyano-2-fluoro phenolSCHEMBL200168

名称をさらに表示

3-フルオロ-4-ヒドロキシベンゾニトリルuoro-4-hydroxybenzonitriL3-FLUORO-4-HYDROXY-BENZONITRIL3-Fluoro-6-hydroxybenzonitrile3-FLUORO-4-HYDROXYBENZONITRILE (4-CYANO-2-FLUOROPHENOL)

CS-W002523F06383-fluoro-4-hydroxybenzenecarbonitrile4-CYANO-2-FLLUOROPHENOlAM61511SCHEMBL8731805SCHEMBL29826346DPSSSDFTLVUJDH-UHFFFAOYSA-N

データベース識別子

CAS: 405-04-9
PubChem CID: 2782944
DTXSID: DTXSID90382367
EC Number: 609-838-7
Nikkaji: J1.298.337I

物性

構造計算による物性

XLogP: 1.4
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: 0
重原子数: 10
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 133 · 133-135°C
沸点: 253.9 · 253.9±25.0 °C(Predicted)
比重(密度): 1.34 · 1.34±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 6.58 · 6.58±0.18(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H4FNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
InChIKey: DPSSSDFTLVUJDH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(O)C(F)=C1
CAS データベース: 405 · 405-04-9(CAS DataBase Reference)

化学的性質

化学的特性Off-white Crysstalline

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.