CAS 4187-56-8 (S)-(-)-1-(4-chlorophenyl)ethylamine (HCID 1550852)

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基本情報

CAS: 4187-56-8
標準SMILES: C[C@H](N)c1ccc(Cl)cc1
InChIKey: PINPOEWMCLFRRB-LURJTMIESA-N
分子式: C8H10ClN
平均分子量: 155.62 g/mol
単同位体質量: 155.050177

概要

(S)-1-(4-Chlorophenyl)ethylamine is an organochlorine compound.

名称と識別子

優先名称: (S)-(-)-1-(4-chlorophenyl)ethylamine
IUPAC: (1S)-1-(4-chlorophenyl)ethanamine
現地名: (S)-α-メチル-4-クロロベンゼンメタンアミン
英語名: (S)-1-(4-Chlorophenyl)ethylamine
分子式: C8H10ClN
分子量: 155.63

名称と別名

(s)-(-)-1-(4-chlorophenyl)ethylamineRefChem:407656(-)-1-(4-chlorophenyl)ethylamine609-965-8(S)-1-(4-Chlorophenyl)ethylamine4187-56-8(S)-1-(4-chlorophenyl)ethanamine(1S)-1-(4-chlorophenyl)ethanamineMFCD00671640(S)-4-Chloro-alpha-methylbenzylamine(S)-1-(4-chlorophenyl)ethan-1-amine(1S)-1-(4-chlorophenyl)ethan-1-amine

名称をさらに表示

(S)-1-(p-クロロフェニル)エタンアミン(S)-α-メチル-4-クロロベンゼンメタンアミン(1S)-1-(4-クロロフェニル)エタンアミン(S)-4-クロロ-α-メチルベンジルアミン(S)-1-(4-クロロフェニル)エタンアミン(S)-1-(4-クロロフェニル)エチルアミン[S,(-)]-p-クロロ-α-メチルベンジルアミンclophas(S)-1-(4-ChL4-chloro-a-Methyl-(s)-4-chloro-à-methylbenzylamine(S)-4-Chloro-α-methylbenzylamine

5Y5RW6RLW9(S)-4-ChlorophenylethylamineClophaS\(tm(1~{R})-1-(4-chlorophenyl)ethanamine(S)-1-(4-chlorophenyl)-ethylamineUNII-5Y5RW6RLW9SCHEMBL140922orb3030323

物性

構造計算による物性

XLogP: 1.8
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: 1
重原子数: 10
形式電荷: 0
複雑度: 97.4

物理化学的性質

融点: 136 · 136-137 °C
沸点: 232 °C · 232 °C
比旋光度: -23.5 · -23.5 º (C=2, MEOH)
比重(密度): 1.11 g/mL · 1.110 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.543(lit.)
闪点: 232 °C · 232°C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 8.82 · 8.82±0.10(Predicted)
外見: 液体
色: 澄んだ薄黄色
水溶解度: 非常に低い溶解性
BRN: 2412316 · 2412316
InChI: 1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
InChIKey: PINPOEWMCLFRRB-LURJTMIESA-N
SMILES: C[C@H](N)c1ccc(Cl)cc1
CAS データベース: 4187 · 4187-56-8(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to yellowish liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (72.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 150 reports by companies from 6 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 (72.7%)

安全データ

F: 10-34
wgk: 2
ridadr: UN 2811 6.1/PG 3
hs_code: 29211990
risk_code: 25-37/38-41-51/53-34-22-43-38-37-23
hazard_code: T,N,C
safety_code: 26-39-45-61-36/37/39
hazard_class: 8
packing_group: II
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2Skin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects