2,4-ジフルオロベンゾニトリル

2,4-Difluorobenzonitrile

HCID 77545CAS 3939-09-1

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc(F)cc1F
InChIKey: LJFDXXUKKMEQKE-UHFFFAOYSA-N
分子式: C7H3F2N
平均分子量: 139.1 g/mol
単同位体質量: 139.02335554

名称と識別子

優先名称: 2,4-Difluorobenzonitrile
IUPAC: 2,4-difluorobenzonitrile
現地名: 2,4-ジフルオロベンゾニトリル
英語名: 2,4-Difluorobenzonitrile
分子式: C7H3F2N
分子量: 139.1

名称と別名

2,4-Difluorobenzonitrile3939-09-1Benzonitrile, 2,4-difluoro-T4A8BQ9ZWKLJFDXXUKKMEQKE-UHFFFAOYSA-DTXSID70192582EINECS 223-523-8RefChem:82424DTXCID10115073223-523-8InChI=1/C7H3F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3HLJFDXXUKKMEQKE-UHFFFAOYSA-N

名称をさらに表示

2,4-ジフルオロベンゾニトリル2,4-ジフルオロベンゾ二トリル2，4ジフルオロベンゾニトリル２·４ジフルオロベンゾニトリル2,4‐ジフルオロベンゾニトリル0/1/392,4-DFBNCASNO: 3939-9-12,4-Difluorobenzonit2-difluorobenzotrile4-Difluorobenzonitrile2，4-difluorobenzotrile2,4-Difuorobenzonitrile2,4-difluorobenzonilyile

103496-86-2MFCD000098262,4-difluoro-benzonitrile2,4-Difluorobenzonitrile, 97%2,4-DifluorobenzenecarbonitrileBenzonitrile,2,4-difluoro-, radical ion(1-) (9CI)2,4-bis(fluoranyl)benzenecarbonitrileSCHEMBL57346

データベース識別子

CAS: 3939-09-1
PubChem CID: 77545
DTXSID: DTXSID70192582
UNII: T4A8BQ9ZWK
EC Number: 223-523-8
Nikkaji: J208.419H

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: 3
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 160

実験および物理化学的性質

SpringerMaterials PropertiesDiamagnetic susceptibility

物理化学的性質

融点: 47 · 47-49 °C (lit.)
沸点: 189 °C · 189°C
比重(密度): 1.246 · 1.246
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: 結晶性
色: White to Almost white
BRN: 1940316 · 1940316
InChI: InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
InChIKey: LJFDXXUKKMEQKE-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1F
CAS データベース: 3939 · 3939-09-1(CAS DataBase Reference)

化学的性質

化学的特性white crystalline solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]

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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzonitrile, 2,4-difluoro-

Hazard Classes and CategoriesAcute Tox. 4 (98%)

安全データ

wgk: 3
ridadr: UN3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-37/39-36/37/39-36/37
hazard_class: 6.1
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2,4-Difluorobenzonitrile has been used in the synthesis of:2-methylsulfonyl-4-fluorobenzylaminefluoro-3-amino-1,2-benzisoxazoles

一般的な説明2,4-Difluorobenzonitrile undergoes polycondensation with Bisphenol A and matrix-assisted laser desorption/time-of-flight mass spectra revealed a quantitative formation of cyclic oligoethers and polyethers.