2-メチルベンズアミドオキシム

N-Hydroxy-2-methyl-benzamidine

HCID 3098087

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 40312-14-9
標準SMILES: Cc1ccccc1C(N)=NO
InChIKey: UAKAWWHOQNNATR-UHFFFAOYSA-N
分子式: C8H10N2O
平均分子量: 150.18 g/mol

概要

See also: N'-hydroxy-2-methylbenzene-1-carboximidamide (preferred).

名称と識別子

優先名称: N-Hydroxy-2-methyl-benzamidine
IUPAC: N'-hydroxy-2-methylbenzenecarboximidamide
現地名: 2-メチルベンズアミドオキシム
英語名: N-Hydroxy-2-methyl-benzamidine
分子式: C8H10N2O
分子量: 150.18

名称と別名

40312-14-9N-Hydroxy-2-methyl-benzamidine2-methyl BenzamideoximeN-Hydroxy-2-methylbenzenecarboximidamideN-hydroxy-2-methylbenzene-1-carboximidamideo-TolylamidoximeMethylbenzamide OximeEnamine_005069SCHEMBL101690SCHEMBL643728N'-hydroxy-2-methylbenzamidineSCHEMBL30605712

名称をさらに表示

2-メチルベンズアミドオキシム2-Methylbenzamide oximeN-Hydroxy-2-methylbenzamidineN-Hydroxy-2-methylbenzimidamide(E)-N'-Hydroxy-2-methylbenzimidamide(Z)-N'-hydroxy-2-methylbenzimidamideN'-hydroxy-2-methylbenzenecarboximidamideN'-hydroxy-2-methyl-benzenecarboximidamideBenzenecarboximidamide, N-hydroxy-2-methyl-Benzenecarboximidamide, N-hydroxy-2-methyl- (9CI)

N'-hydroxy-2-methyl-benzamidineGSB15696AKOS030252972DA-06115DB-130466benzene, 1-(C-amino-C-hydroxyiminomethyl)-2-methyl-

データベース識別子

CAS: 40312-14-9
PubChem CID: 3098087
EC Number: 670-308-3

物性

構造計算による物性

XLogP: 1
極性表面積: 58.6 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: 11
形式電荷: 0
複雑度: 156

物理化学的性質

融点: 144 · 144-148 °C
沸点: 265.2 · 265.2±33.0 °C(Predicted)
比重(密度): 1.14 · 1.14±0.1 g/cm3(Predicted)
溶解性: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 25 mg/ml; Ethanol: 10 mg/ml; PBS (pH 7.2): 0.2 mg/ml
外見: A crystalline solid
酸解離定数(Pka): 6.85 · 6.85±0.69(Predicted)
InChI: 1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
InChIKey: UAKAWWHOQNNATR-UHFFFAOYSA-N
SMILES: Cc1ccccc1\C(N)=N/O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (90.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 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. 3 (90.5%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29252900
risk_code: 25-37/38-41
hazard_code: T
safety_code: 26-39-45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects