Methyl 4-(1-aminocyclopropyl)benzoate

HCID 45140209

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基本情報

CAS: 1006037-03-1
標準SMILES: COC(=O)c1ccc(C2(N)CC2)cc1
InChIKey: JUMQWXLIAYMPHT-UHFFFAOYSA-N
分子式: C11H13NO2
平均分子量: 191.23 g/mol

名称と識別子

優先名称: Methyl 4-(1-aminocyclopropyl)benzoate
IUPAC: methyl 4-(1-aminocyclopropyl)benzoate
英語名: Benzoic acid, 4-(1-aminocyclopropyl)-, methyl ester
分子式: C11H13NO2
分子量: 191.23

名称と別名

Methyl 4-(1-aminocyclopropyl)benzoate1006037-03-1RefChem:815814825-245-84-(1-Amino-cyclopropyl)-benzoic acid methyl esterMFCD11616340Benzoic acid, 4-(1-aminocyclopropyl)-, methyl esterSCHEMBL871865CS-B0484AKOS006316087SB30068CS-13186

名称をさらに表示

METHYL 4-(AMINOCYCLOPROPYL)BENZOATEMethyl 4-(1-aMinocyclopropyl)benzoate hydrochloride4-(1-AMinocyclopropyl)benzoic acid Methyl ester hydrochloride

SY044969METHYL 4-(1-AMINOCYCLOPROPYL)BENZATEEN300-767945A897386JUMQWXLIAYMPHT-UHFFFAOYSA-NMethyl4-(1-aminocyclopropyl)benzoateW10094F448453

データベース識別子

CAS: 1006037-03-1
PubChem CID: 45140209
EC Number: 825-245-8

物性

構造計算による物性

XLogP: 1.5
極性表面積: 52.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 227

物理化学的性質

融点: 49.6 · 49.6-50.4 °C
沸点: 297.5 · 297.5±33.0 °C(Predicted)
比重(密度): 1.185 · 1.185±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 7.38 · 7.38±0.20(Predicted)
外見: solid
色: Light yellow to yellow
InChI: InChI=1S/C11H13NO2/c1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11/h2-5H,6-7,12H2,1H3
InChIKey: JUMQWXLIAYMPHT-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C2(N)CC2)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.