α-エチルベンジルアミン

1-Phenylpropan-1-amine

HCID 18054CAS 2941-20-0

基本情報

標準SMILES: CCC(N)c1ccccc1
InChIKey: AQFLVLHRZFLDDV-UHFFFAOYSA-N
分子式: C9H13N
平均分子量: 135.21 g/mol
単同位体質量: 135.10479942

概要

1-phenylpropan-1-amine is a primary amino compound that is propan-1-amine which carries a phenyl group at position 1. It is a member of benzenes, a primary amino compound and a phenylalkylamine. It is a conjugate base of a 1-phenylpropan-1-aminium.

名称と識別子

優先名称: 1-Phenylpropan-1-amine
IUPAC: 1-phenylpropan-1-amine
現地名: α-エチルベンジルアミン
英語名: 1-Phenylpropan-1-amine
分子式: C9H13N
分子量: 135.21

名称と別名

1-phenylpropan-1-amine2941-20-01-Phenylpropylamine1-phenyl-1-propanamineCHEBI:153571DTXSID30859841RefChem:435739DTXCID50210379608-356-4alpha-Ethylbenzylamine1-Phenyl-propylaminealpha-Ethylbenzenemethanamine

名称をさらに表示

AKOS B0066051-ETHYLBENZYLAMINEα-EthylbenzylamineART-CHEM-BB B006605alpha-ethyl-benzylaminDL-1-PHENYLPROPYLAMINE

alpha-Phenylpropylaminea-ethylbenzylamineMFCD0003816935600-74-9Dapoxetine Impurity 8(S)-alpha-ethylbenzylamineBENZYLAMINE, alpha-ETHYL-(S)-(-)-1-AMINO-1-PHENYLPROPANE

データベース識別子

CAS: 2941-20-0
PubChem CID: 18054
DTXSID: DTXSID30859841
ChEBI: CHEBI:153571
UNII: 72ZR4FQ4JV
EC Number: 608-356-4
Nikkaji: J303.696K

物性

構造計算による物性

XLogP: 1.7
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: 2
重原子数: 10
形式電荷: 0
複雑度: 84.7

物理化学的性質

融点: 116 °C · 116°C (estimate)
沸点: 204 °C · 204 °C(lit.)
比重(密度): 0.938 g/mL · 0.938 g/mL at 25 °C(lit.)
蒸気圧: 26.5 Pa · 26.5Pa at 20℃
屈折率: 20 · n20/D 1.519(lit.)
闪点: 170 °F · 170 °F
酸解離定数(Pka): 9.34 · 9.34±0.10(Predicted)
InChI: 1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3
InChIKey: AQFLVLHRZFLDDV-UHFFFAOYSA-N
SMILES: CCC(N)c1ccccc1
CAS データベース: 2941 · 2941-20-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (72.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 145 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 27-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12559

Hazard Classes and CategoriesAcute Tox. 3 (72.4%)

安全データ

wgk: 3
rtecs: DP4907000
ridadr: UN 2735 8/PG 2
毒性: guinea pig,LDLo,oral,300mg/kg (300mg/kg),BEHAVIORAL: TREMORBEHAVIORAL: EXCITEMENTBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 128, Pg. 680, 1938.
risk_code: 22-34
hazard_code: C,Xi
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials