2-Aminobenzonitrile (HCID 72913)

名称と識別子

優先名称: 2-Aminobenzonitrile
IUPAC: 2-aminobenzonitrile
現地名: 2-アミノベンゾニトリル
英語名: 2-Aminobenzonitrile
分子式: C7H6N2
分子量: 118.14

名称と別名

2-Aminobenzonitrile1885-29-6Benzonitrile, 2-amino-DTXSID90518245RXH2B211RDTXCID4030380RefChem:85364217-549-9Anthranilonitrile2-Cyanoanilineo-Aminobenzonitrileo-Cyanoaniline

名称をさらに表示

2-アミノベンゾニトリルo-シアノアニリン2-シアノアニリンアントラニル酸ニトリルアントラニロニトリルo-アミノベンゾニトリル2アミノベンゾニトリルｏアミノベンゾニトリルANTHRANILIC ACID NITRILEAKOS 911252-CYANANILINEJACS-1885-29-6O-aminonitrile

2-amino-benzonitrileMFCD000076312-aminobenzenecarbonitrileaniline, 2-cyano-aminobenzonitrileBenzonitrile, amino-2-amino benzonitrile2-Cyano-1-aminobenzene

データベース識別子

CAS: 1885-29-6
PubChem CID: 72913
DTXSID: DTXSID9051824
ChEMBL: CHEMBL3561681
UNII: 5RXH2B211R
EC Number: 217-549-9
Nikkaji: J7.801H

物性

構造計算による物性

XLogP: 1.4
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: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 133

物理化学的性質

融点: 45 · 45-48 °C (lit.)
沸点: 267 · 267-268 °C (lit.)
比重(密度): 1.11 g/cm3 · 1.11 g/cm3 (50℃)
屈折率: 1.55 · 1.5500 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）
外見: 結晶フレーク
酸解離定数(Pka): 0.77 · 0.77(at 25℃)
色: 黄色からベージュブラウン
水溶解度: 不溶性
BRN: 907187 · 907187
InChI: 1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2
InChIKey: HLCPWBZNUKCSBN-UHFFFAOYSA-N
SMILES: Nc1ccccc1C#N
LogP: 0.901 · 0.901
CAS データベース: 1885 · 1885-29-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzonitrile, 2-amino-(1885-29-6)
EPAの化学物質情報: 2 · Benzonitrile, 2-amino- (1885-29-6)

化学的性質 · 1 件

化学的特性It is a chemically stable yellow solid that readily forms salts when it encounters acid. It can be oxidized to nitrogen oxide by oxidants but has certain toxicity. The substance is easily soluble in common organic solvents but hardly soluble in low-polarity solvents, and it is insoluble in water.

安全と法規制

安全データ

wgk: 2
tsca: TSCA listed
rtecs: CB4575000
ridadr: 3276
毒性: LD50 ivn-mus: 180 mg/kg CSLNX* NX#00381
hs_code: 29269095
risk_code: 20/21/22-36/37/38-43
化審法: (3)-1812
hazard_code: Xn,T,Xi
safety_code: 26-36/37-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野

使用2-Aminobenzonitrile is used for induction of nitrilase activity in Arthrobacter and for radioprotective agent.

調製方法 · 1 件

製造方法Synthesis of 2-Aminobenzonitrile: 2-Aminobenzamide was dehydrated to 2-aminobenzonitrile without protection of the amino group in the presence of phenylphosphonyl dichloride and pyridine. The highest yield of 96% was obtained using reagent 2d, while reagents 2a-c yielded less than 60%.The reagents used for the reaction included phosphoryl chloride (2a), phenyl phosphoryl dichloride (2b), 4-chlorophenyl phosphoryl dichloride (2c), and phenylphosphonic dichloride (2d) in pyridine.synthesis of aminobenzonitrile by dehydration of aminobenzamide using phenylphosphonic dichloride in pyridine