4-(ジフルオロメトキシ)ベンゾニトリル

4-(Difluoromethoxy)benzonitrile

HCID 2736990CAS 90446-25-6

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc(OC(F)F)cc1
InChIKey: OGMOYCCCAFJQKI-UHFFFAOYSA-N
分子式: C8H5F2NO
平均分子量: 169.13 g/mol
単同位体質量: 169.03392022

名称と識別子

優先名称: 4-(Difluoromethoxy)benzonitrile
IUPAC: 4-(difluoromethoxy)benzonitrile
現地名: 4-(ジフルオロメトキシ)ベンゾニトリル
英語名: 4-(Difluoromethoxy)benzonitrile
分子式: C8H5F2NO
分子量: 169.13

名称と別名

4-(difluoromethoxy)benzonitrile90446-25-6DTXSID50920380RefChem:515841DTXCID601349291670-827-5MFCD00085006SCHEMBL9328871-Cyano-4-(difluoromethoxy)benzeneCK1058STK3130774-(difluoromethoxy)benzenecarbonitrile

名称をさらに表示

4-(ジフルオロメトキシ)ベンゾニトリル1-シアノ-4-(ジフルオロメトキシ)ベンゼンAKOS B018635ART-CHEM-BB B018635Benzonitrile, 4-(difluoromethoxy)-4-(Difluoromethoxy)benzonitrile98%4-(Difluoromethoxy)benzonitrile 98%4-Cyano-alpha,alpha-difluoroanisole, 4-Cyanophenyl difluoromethyl ether

AS-18825SY032268CS-0094686D4955EN300-07860Z559288024-Cyanophenyl difluoromethyl ether4-difluoromethoxybenzonitrile

データベース識別子

CAS: 90446-25-6
PubChem CID: 2736990
DTXSID: DTXSID50920380
EC Number: 670-827-5
Nikkaji: J870.272A

物性

構造計算による物性

XLogP: 2.6
極性表面積: 33 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: 2
重原子数: 12
形式電荷: 0
複雑度: 179

物理化学的性質

融点: 40 · 40-42
沸点: 245 ℃ · 245℃
比重(密度): 1.26 · 1.26
闪点: 102 ℃ · 102℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Methanol
外見: powder to lump to clear liquid
色: White or Colorless to Orange to Green
CAS データベース: 90446 · 90446-25-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.