1-N-メチルベンゼン-1,2-ジアミン

N-Methyl-o-phenylenediamine

HCID 78498CAS 4760-34-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CNc1ccccc1N
InChIKey: RPKCLSMBVQLWIN-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: N-Methyl-o-phenylenediamine
IUPAC: 2-N-methylbenzene-1,2-diamine
現地名: 1-N-メチルベンゼン-1,2-ジアミン
英語名: N-Methylbenzene-1,2-diamine
分子式: C7H10N2
分子量: 122.17

名称と別名

4760-34-3N-Methyl-o-phenylenediamineN-Methyl-1,2-phenylenediamine1,2-Benzenediamine, N-methyl-N-Methyl-1,2-benzenediamine2-(Methylamino)aniline2-Amino-N-methylanilineo-Phenylenediamine, N-methyl-1,2-Benzenediamine, N1-methyl-UNII-ROI30FPR50EINECS 225-297-6ROI30FPR50

名称をさらに表示

1-N-メチルベンゼン-1,2-ジアミンN-メチル-O-フェニレンジアミンN-メチル-1,2-フェニレンジアミンN1-methylbenzene-1,2-diamineN-1-met-1,2-phenyLN-methyl-O-PhenylTelmisartan Impurity STelmisartan Impurity 11n-methyl-2-benzenediamine

N-Methyl-1,2-diaminobenzeneBRN 0636586DTXSID10437564-13-00-00041 (Beilstein Handbook Reference)RefChem:163775DTXCID9023756225-297-6RPKCLSMBVQLWIN-UHFFFAOYSA-N

データベース識別子

CAS: 4760-34-3
PubChem CID: 78498
DTXSID: DTXSID1043756
UNII: ROI30FPR50
EC Number: 225-297-6
Nikkaji: J94.718K

物性

構造計算による物性

XLogP: 1.2
極性表面積: 38.1 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: 22 °C · 22 °C (lit.)
沸点: 123 · 123-124 °C/10 mmHg (lit.)
比重(密度): 1.075 g/mL · 1.075 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.612(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 6.17 · 6.17±0.10(Predicted)
外見: 液体
色: クリアイエロー～レッド～ダークブラウン
InChI: 1S/C7H10N2/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3
InChIKey: RPKCLSMBVQLWIN-UHFFFAOYSA-N
SMILES: CNc1ccccc1N
CAS データベース: 4760 · 4760-34-3(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,2-Benzenediamine, N-methyl- (4760-34-3)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: ST2770000
hs_code: 29215900
risk_code: 20/21/22-36/38-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing Information1,2-Benzenediamine, N1-methyl-: INACTIVE

応用分野 · 2 件

使用N-Methyl-1,2-phenylenediamine may be used in the following studies:One-pot synthesis of 1-methyl-2(hetero)arylbenzimidazoles.Preparation of 1-methyl-1H-benzimidazole-2(3H)-thione.Total synthesis of the angiotensin II receptor antagonist, telmisartan. Preparation of benzimidazoles from ketene dithioacetals.

一般的な説明N-Methyl-1,2-phenylenediamine is an ortho-diamine. In situ generated diazonium cations of N-methyl-1,2-phenylenediamine were used for the electrochemical modification of glassy carbon electrode.