2-アミノベンジルアミン

2-(Aminomethyl)aniline

HCID 178096

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4403-69-4
標準SMILES: NCc1ccccc1N
InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N
分子式: C7H10N2
平均分子量: 122.17 g/mol
単同位体質量: 122.08439832

名称と識別子

優先名称: 2-(Aminomethyl)aniline
IUPAC: 2-(aminomethyl)aniline
現地名: 2-アミノベンジルアミン
英語名: 2-Aminobenzylamine
分子式: C7H10N2
分子量: 122.17

名称と別名

2-(Aminomethyl)aniline4403-69-4DTXSID20276644RefChem:459588DTXCID80227899629-511-2InChI=1/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2-Aminobenzylamine2-aminobenzyl amine2-aminomethyl-phenylamineBenzenemethanamine, 2-amino-MFCD00075408

名称をさらに表示

2-アミノベンジルアミン2-(アミノメチル)アニリン2-アミノベンゼンメタンアミン2-アミノメチルアニリンα-アミノ-o-トルイジンAminobenzylamineAlbb-006006AKOS AUF2060RARECHEM AL BW 01012-AMinobenzylaMine 98%2-Aminobenzylamine >ALPHA-AMINO-O-TOLUIDINE

2-amino-benzylamine2-aminomethylphenylamine2-Aminobenzylamine, 98%2-aminobenzylamine dihydrochlorideEN300-17918F209392-aminomethylanilinealpha-Amino-o-toluidine

データベース識別子

CAS: 4403-69-4
PubChem CID: 178096
DTXSID: DTXSID20276644
EC Number: 629-511-2
Nikkaji: J80.819I

物性

構造計算による物性

XLogP: 0.7
極性表面積: 52 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 83

物理化学的性質

融点: 58 · 58-61 °C (lit.)
沸点: 98 °C · 98 °C / 1.5mmHg
比重(密度): 1.0343 · 1.0343 (rough estimate)
屈折率: 1.5103 · 1.5103 (estimate)
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
酸解離定数(Pka): 9.6 · 9.60±0.10(Predicted)
外見: powder to crystal
色: White to Almost white
InChI: 1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2
InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N
SMILES: NCc1ccccc1N
CAS データベース: 4403 · 4403-69-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzenemethanamine, 2-amino-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

安全データ

wgk: 3
ridadr: UN 3259 8/PG 2
hs_code: 2921.59.8090
risk_code: 22-34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用2-Aminobenzylamine may be used:in the synthesis of 1,2,3,4-tetrahydroquinazoline oxime, via condensation reaction with 2-(naphthalen-2-yl)-2-oxoacetaldehyde oxime in the synthesis of alkyl 5H-1,4-benzodiazepine-3-carboxylatesto modify the phosphate groups on phosphoserine peptides

一般的な説明2-Aminobenzylamine undergoes three-component cyclisation reactions with methyl 3,3,3-trifluoropyruvate, 2-aminobenzylamine and oxo compounds to afford regio- and stereoisomers of tetrahydropyrroloquinazolinones.