2-アミノ-4-メチルベンゾニトリル

2-Amino-4-methylbenzonitrile

HCID 2801276CAS 26830-96-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(C#N)c(N)c1
InChIKey: LGNVAEIITHYWCG-UHFFFAOYSA-N
分子式: C8H8N2
平均分子量: 132.16 g/mol
単同位体質量: 132.06874826

名称と識別子

優先名称: 2-Amino-4-methylbenzonitrile
IUPAC: 2-amino-4-methylbenzonitrile
現地名: 2-アミノ-4-メチルベンゾニトリル
英語名: 2-Amino-4-methylbenzonitrile
分子式: C8H8N2
分子量: 132.16

名称と別名

2-Amino-4-methylbenzonitrile26830-96-6EINECS 248-020-0DTXSID00181323RefChem:464331DTXCID10103814248-020-0MFCD001737062-Cyano-5-methylanilineBenzonitrile, 2-amino-4-methyl-2-Amino-4-Methyl-Benzonitrile6-Cyano-m-toluidine

名称をさらに表示

2-アミノ-4-メチルベンゾニトリル2‐アミノ‐4‐メチルベンゾニトリル2-シアノ-5-メチルアニリン3-アミノ-4-シアノトルエン6-シアノ-m-トルイジン3-Amino-4-cyanotoluene2-Amino-4-methylbenzonitrile >2-Cyano-5-methylaniline, 3-Amino-4-cyanotoluene3-Amino-4-cyanotoluene 2-Cyano-5-methylaniline 6-Cyano-m-toluidine2-Cyano-5-methylaniline, 3-Amino-4-cyanotoluene, 6-Cyano-m-toluidine

4-METHYL-2-AMINOBENZONITRILE4-methylanthranilonitrile2-amino-4methylbenzonitrileSCHEMBL60977BIDD:GT00722-Amino-4-methyl benzonitrileorb3029829SCHEMBL4060179

データベース識別子

CAS: 26830-96-6
PubChem CID: 2801276
DTXSID: DTXSID00181323
EC Number: 248-020-0
Nikkaji: J249.055B

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: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 156

物理化学的性質

融点: 92 · 92-95 °C (lit.)
沸点: 150 · 150-152 °C(Press: 15 Torr)
比重(密度): 1.1 · 1.10±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 1.94 · 1.94±0.10(Predicted)
外見: 粉
色: Light yellow to Yellow to Orange
InChI: 1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3
InChIKey: LGNVAEIITHYWCG-UHFFFAOYSA-N
SMILES: Cc1ccc(C#N)c(N)c1
CAS データベース: 26830 · 26830-96-6(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.8%): 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 45 reports by companies from 5 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 (97.8%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 26-36-36/37
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute 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

使用2-Amino-4-methylbenzonitrile was used in the synthesis of: 7-methyl-4-(phenylamino)quinazoline-2(1H)-seloneracemic aminoquinolines, potential acetylcholinesterase (AChE) inhibitors