1-[4-(1H-イミダゾール-1-イル)フェニル]メタンアミン

4-(Imidazol-1-yl)benzylamine

HCID 14739888

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基本情報

CAS: 65113-25-9
標準SMILES: NCc1ccc(-n2ccnc2)cc1
InChIKey: MACCCEHTOQDLIP-UHFFFAOYSA-N
分子式: C10H11N3
平均分子量: 173.21 g/mol
単同位体質量: 173.09529736

名称と識別子

優先名称: 4-(Imidazol-1-yl)benzylamine
IUPAC: (4-imidazol-1-ylphenyl)methanamine
現地名: 1-[4-(1H-イミダゾール-1-イル)フェニル]メタンアミン
英語名: 1-[4-(1H-Imidazol-1-yl)phenyl]methanamine
分子式: C10H11N3
分子量: 173.21

名称と別名

4-(Imidazol-1-yl)benzylamineRefChem:516205814-099-065113-25-91-[4-(1H-imidazol-1-yl)phenyl]methanamine(4-imidazol-1-ylphenyl)methanamine(4-(1H-imidazol-1-yl)phenyl)methanamine4-(1H-Imidazol-1-yl)benzylamine[4-(1H-imidazol-1-yl)phenyl]methanamineMFCD06213154(4-imidazolylphenyl)methylamineBenzenemethanamine, 4-(1H-imidazol-1-yl)-

名称をさらに表示

1-[4-(1H-イミダゾール-1-イル)フェニル]メタンアミン4-(イミダゾール-1-イル)ベンジルアミン[4-(1-imidazolyl)phenyl]methanamine4-(1H-Imidazol-1-yl)benzylamine 95+%4-(1H-Imidazol-1-yl)benzenemethanamine[4-(1H-Imidazol-1-yl)phenyl]methylamine1-[4-(4-methyl-1H-imidazol-1-yl)phenyl]methanamine

P5N4-(1-imidazolyl)-benzylamineSCHEMBL1011668CHEMBL4551219SCHEMBL27606591SCHEMBL27678186DTXSID30563471MACCCEHTOQDLIP-UHFFFAOYSA-N

データベース識別子

CAS: 65113-25-9
PubChem CID: 14739888
DTXSID: DTXSID30563471
ChEMBL: CHEMBL4551219
EC Number: 814-099-0

物性

構造計算による物性

XLogP: 0.5
極性表面積: 43.8 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: 13
形式電荷: 0
複雑度: 152

物理化学的性質

沸点: 345 · 345.0±25.0 °C(Predicted)
比重(密度): 1.16 · 1.16±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
外見: solid
酸解離定数(Pka): 8.84 · 8.84±0.10(Predicted)
InChI: 1S/C10H11N3/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H,7,11H2
InChIKey: MACCCEHTOQDLIP-UHFFFAOYSA-N
SMILES: NCc1ccc(cc1)-n2ccnc2

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.