4-フェノキシベンジルアミン

(4-Phenoxyphenyl)methanamine

HCID 2760343

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 107622-80-0
標準SMILES: NCc1ccc(Oc2ccccc2)cc1
InChIKey: CCAZAGUSBMVSAR-UHFFFAOYSA-N
分子式: C13H13NO
平均分子量: 199.25 g/mol
単同位体質量: 199.09971404

名称と識別子

優先名称: (4-Phenoxyphenyl)methanamine
IUPAC: (4-phenoxyphenyl)methanamine
現地名: 4-フェノキシベンジルアミン
英語名: 4-Phenoxybenzylamine
分子式: C13H13NO
分子量: 199.25

名称と別名

(4-phenoxyphenyl)methanamine4-phenoxybenzenemethanamineRefChem:403090671-210-34-Phenoxybenzylamine107622-80-0(4-phenoxyphenyl)methylamine1-(4-phenoxyphenyl)methanamineBenzenemethanamine, 4-phenoxy-4-Phenoxy-benzylamineMFCD013108364-phenoxybenzyl amine

名称をさらに表示

4-フェノキシベンジルアミンAKOS B022085ART-CHEM-BB B022085RARECHEM AL BW 03454-Phenoxybenzylamine, 10 mM in DMSO

4-phenoxybenzylamine, AldrichCPRDTXSID60375120FS-1206EN300-596224-phenyloxybenzylamineBCP263914-phenoxy benzylamine4-(Phenoxy)-benzylamine

データベース識別子

CAS: 107622-80-0
PubChem CID: 2760343
DTXSID: DTXSID60375120
ChEMBL: CHEMBL3427782
EC Number: 671-210-3

物性

構造計算による物性

XLogP: 2.3
極性表面積: 35.3 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: 3
重原子数: 15
形式電荷: 0
複雑度: 169

物理化学的性質

沸点: 138 °C · 138°C 5mm
比重(密度): 1 · 1,12 g/cm3
屈折率: 1.59 · 1.59
闪点: 150 ℃ · 150℃
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: Soluble in DMSO
外見: clear liquid
酸解離定数(Pka): 9.13 · 9.13±0.10(Predicted)
色: Colorless to Light orange to Yellow
InChI: InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2
InChIKey: CCAZAGUSBMVSAR-UHFFFAOYSA-N
SMILES: C1(CN)=CC=C(OC2=CC=CC=C2)C=C1
CAS データベース: 107622 · 107622-80-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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 (16.7%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2922290090
risk_code: 36/37/38-50-41-37/38-25
消防法: 危-4-3-III
hazard_code: C,Xi,N,T
safety_code: 26-36/37/39-61-45-39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects