CAS 157837-31-5 3-(1,3-Oxazol-5-yl)aniline (HCID 2739289)

基本情報

CAS: 157837-31-5
標準SMILES: Nc1cccc(-c2cnco2)c1
InChIKey: AIELNJDAOGTASK-UHFFFAOYSA-N
分子式: C9H8N2O
平均分子量: 160.17 g/mol
単同位体質量: 160.06366288

名称と識別子

優先名称: 3-(1,3-Oxazol-5-yl)aniline
IUPAC: 3-(1,3-oxazol-5-yl)aniline
現地名: 3-(1,3-オキサゾール-5-イル)アニリン
英語名: 3-(1,3-Oxazol-5-yl)aniline
分子式: C9H8N2O
分子量: 160.17

名称と別名

3-(1,3-oxazol-5-yl)aniline157837-31-5DTXSID90372304RefChem:489285DTXCID90323336692-326-03-(5-oxazolyl)aniline5-(3-Aminophenyl)oxazole3-(Oxazol-5-yl)anilineBenzenamine, 3-(5-oxazolyl)-MFCD00052191Maybridge3_006272

名称をさらに表示

3-(1,3-オキサゾール-5-イル)アニリン5‐(3‐アミノフェニル)オキサゾール5-(3-アミノフェニル)オキサゾール3-(5-オキサゾリル)アニリンBUTTPARK 43\57-514-(3-Aminophenyl)oxazole3-(5-Oxazolyl)benzenamine3-(oxazol-5-yl)benzenaMine[3-(Oxazol-5-yl)phenyl]amine

3-oxazol-5-yl-phenylamine3-(Oxazol-5-yl)phenylamineSCHEMBL658145CHEMBL3262562HMS1448N023-(1,3-oxazol-5-yl)phenyl amineEN300-4934210X-0817

データベース識別子

CAS: 157837-31-5
PubChem CID: 2739289
DTXSID: DTXSID90372304
ChEMBL: CHEMBL3262562
EC Number: 692-326-0
Nikkaji: J1.830.065F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 52.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 93 · 93-95°C
沸点: 359.1 · 359.1±25.0 °C(Predicted)
比重(密度): 1.204 · 1.204
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 3.81 · 3.81±0.10(Predicted)
外見: solid
InChI: 1S/C9H8N2O/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,10H2
InChIKey: AIELNJDAOGTASK-UHFFFAOYSA-N
SMILES: Nc1cccc(c1)-c2cnco2

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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

Hazard Classes and CategoriesAcute Tox. 3 (92.9%)

安全データ

wgk: WGK 3
hs_code: 2921420090
risk_code: 36/37/38-36-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects