2‐アミノ‐3‐フルオロベンゾニトリル

2-Amino-3-fluorobenzonitrile

HCID 2783392

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 115661-37-5
標準SMILES: N#Cc1cccc(F)c1N
InChIKey: UNISSOLHERSZOW-UHFFFAOYSA-N
分子式: C7H5FN2
平均分子量: 136.13 g/mol
単同位体質量: 136.04367638

名称と識別子

優先名称: 2-Amino-3-fluorobenzonitrile
IUPAC: 2-amino-3-fluorobenzonitrile
現地名: 2‐アミノ‐3‐フルオロベンゾニトリル
英語名: 2-Amino-3-fluorobenzonitrile
分子式: C7H5FN2
分子量: 136.13

名称と別名

2-Amino-3-fluorobenzonitrile115661-37-5DTXSID00382631RefChem:255368DTXCID30333656688-594-3Benzonitrile, 2-amino-3-fluoro-MFCD073687742-Cyano-6-fluoroanilineCL8137AKOS005063982CS-W005616

名称をさらに表示

2‐アミノ‐3‐フルオロベンゾニトリル2-アミノ-3-フルオロベンゾニトリルAmino-3-fluorobenzonitrile2-Amino-3-fluorobenzonitrile,95%2-Cyano-6-fluoroaniline, 3-Fluoroanthranilonitrile

AC-2313PS-9112SY0165182-amino-3-fluoro-benzonitrileAM20060264FT-0649712SCHEMBL691794SCHEMBL8882232

データベース識別子

CAS: 115661-37-5
PubChem CID: 2783392
DTXSID: DTXSID00382631
EC Number: 688-594-3

物性

構造計算による物性

XLogP: 1.6
極性表面積: 49.8 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: 160

物理化学的性質

沸点: 252.4 · 252.4±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
酸解離定数(Pka): 0.42 · 0.42±0.10(Predicted)
外見: 個体
InChI: InChI=1S/C7H5FN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
InChIKey: UNISSOLHERSZOW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(F)=C1N

化学的性質

化学的特性brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (75%)

安全データ

hs_code: 2926907090
hazard_class: 6.1
毒劇物取締法: III

化学と産業

応用分野

使用2-Amino-3-fluorobenzonitrile is used as an intermediate in organic synthesis and medicinal chemistry, and is mostly used in basic chemical research and modification of pharmaceutical molecules.

一般的な説明2-amino-3-fluorobenzonitrile is used as a precursor to prepare fluorinated tricycloquinazoline and is treated with formic acid in the presence of sulfuric acid to yield 8-fluoroquinazolin-4(1H)-one[6][7].