3-(メチルアミノメチル)ベンゾニトリル

3-(Methylaminomethyl)benzonitrile

HCID 457595CAS 90389-96-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CNCc1cccc(C#N)c1
InChIKey: KBRCDVSFCMVQSN-UHFFFAOYSA-N
分子式: C9H10N2
平均分子量: 146.19 g/mol
単同位体質量: 146.08439832

名称と識別子

優先名称: 3-(Methylaminomethyl)benzonitrile
IUPAC: 3-(methylaminomethyl)benzonitrile
現地名: 3-(メチルアミノメチル)ベンゾニトリル
英語名: 3-(methylaminomethyl)benzonitrile
分子式: C9H10N2
分子量: 146.19

名称と別名

3-((Methylamino)methyl)benzonitrile3-(methylaminomethyl)benzonitrile3-[(methylamino)methyl]benzonitrileRefChem:495530834-683-990389-96-1MFCD097316503-Methylaminomethyl-benzonitrileBenzonitrile, 3-((methylamino)methyl)-3-Cyano-N-methylbenzylamineBenzonitrile, 3-[(methylamino)methyl]-N-Methyl-N-(3-cyanobenzyl)amine

名称をさらに表示

3-(メチルアミノメチル)ベンゾニトリル3-シアノ-N-メチルベンジルアミン3-(methylaminomethyl3-(Methylaminomethyl)benzonitrile,95%

AKOS000140066AC-9497CS-0135268M2869EN300-32044C770593-[(METHYLAMINO)METHYL]-BENZONITRILEKBRCDVSFCMVQSN-UHFFF

データベース識別子

CAS: 90389-96-1
PubChem CID: 457595
DTXSID: DTXSID60238125
ChEMBL: CHEMBL1178171
EC Number: 834-683-9
Nikkaji: J1.910.407I

物性

構造計算による物性

XLogP: 1.1
極性表面積: 35.8 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: 2
重原子数: 11
形式電荷: 0
複雑度: 156

物理化学的性質

沸点: 145 °C/15mmHg · 145°C/15mmHg(lit.)
屈折率: 1.54 to · 1.5400 to 1.5440
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: clear liquid
色: Colorless to Almost colorless

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.