Benzenebutanamine (HCID 83242)

概要

4-phenylbutylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 4-aminobutyl group. It is a member of benzenes, a primary amino compound and a phenylalkylamine.

名称と識別子

優先名称: Benzenebutanamine
IUPAC: 4-phenylbutan-1-amine
現地名: 4-フェニルブチルアミン
英語名: 4-PHENYLBUTYLAMINE
分子式: C10H15N
分子量: 149.23

名称と別名

4-Phenylbutylamine13214-66-94-phenylbutan-1-amineBenzenebutanamineUG8K2LT79YCHEBI:44814DTXSID50157371RefChem:100367DTXCID3079862236-186-71-Amino-4-phenylbutane4-Phenyl-butylamine

名称をさらに表示

4-フェニルブチルアミン1-アミノ-4-フェニルブタン4-フェニルブタン-1-アミンフェニルブチルアミン, 4-ベンゼンブタンアミンベンゼン-1-ブタンアミン(4-フェニルブチル)アミン4-フェニル-1-ブタンアミンベンゼンブタン-1-アミン(4-アミノブチル)ベンゼンPhenylbutylamineAminophenylbutaneRARECHEM AL BW 0239PHENYLBUTYLAMINE, 4-4-Phenylbutylamine-1

4-PHENYL-1-BUTYLAMINEMFCD00008231Butylamine, 4-phenyl-4-Amino-1-phenylbutaneEINECS 236-186-7CHEMBL795124-Phenylbutylammonium chloride(4-phenylbutyl)amine

データベース識別子

CAS: 13214-66-9
PubChem CID: 83242
DTXSID: DTXSID50157371
ChEMBL: CHEMBL79512
ChEBI: CHEBI:44814
UNII: UG8K2LT79Y
EC Number: 236-186-7
Nikkaji: J3.768K

物性

構造計算による物性

XLogP: 2.4
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 84.9

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesOptical coefficient

LogP2.25

Vapor Pressure0.03 [mmHg]

Physical DescriptionLiquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 143 °C · 143°C (estimate)
沸点: 123 · 123-124 °C17 mm Hg(lit.)
比重(密度): 0.944 g/mL · 0.944 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.519(lit.)
闪点: 215 °F · 215 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム、メタノール（微量）
外見: 油
酸解離定数(Pka): 10.66 · 10.66±0.10(Predicted)
色: 無色
BRN: 2080045 · 2080045
InChI: 1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N
SMILES: NCCCCc1ccccc1
CAS データベース: 13214 · 13214-66-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (11.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Corr. 1B (11.1%)

安全データ

wgk: 3
ridadr: 2735
hs_code: 2921301090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用4-Phenylbutylamine was used in direct solvent-free amination of multi-walled carbon nanotubes. It was employed as internal standard during solid-phase micro-extraction by GC technique for detection of amphetamines in urine.