Benzo(B)Thiophen-3-Ylmethylamine

HCID 2776347

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 40615-04-1
標準SMILES: NCc1csc2ccccc12
InChIKey: WHTPXNOFEHTZAD-UHFFFAOYSA-N
分子式: C9H9NS
平均分子量: 163.24 g/mol
単同位体質量: 163.04557029

名称と識別子

優先名称: Benzo(B)Thiophen-3-Ylmethylamine
IUPAC: 1-benzothiophen-3-ylmethanamine
英語名: 3-Aminomethylbenzo[b]thiophene
分子式: C9H9NS
分子量: 163.24

名称と別名

Benzo[b]thiophen-3-ylmethylaminebenzo(b)thiophen-3-ylmethylamineRefChem:565166109-194-240615-04-13-(Aminomethyl)benzo[b]thiophenebenzo[b]thiophen-3-ylmethanamine1-benzothiophen-3-ylmethanamine1-(1-Benzothiophen-3-Yl)methanamineMFCD00176440CHEMBL1922273DTXSID10380007

名称をさらに表示

BENZOTHIOPHENE-3-METHYLAMINEBenzothiophen-3-ylmethylamine3-Aminomethyl benzo[b]thiophene1-(1-benzothien-3-yl)methanamine1-BENZOTHIOPHENE-3-YLMETHYLAMINE3-Aminomethylbenzo[b]thiophene ISO 9001：2015 REACH

(1-benzothiophen-3-yl)methanamineAKOS0091580353-Aminomethylbenzo[b]thiopheneSY027010benzo[b]thiophen-3-ylmethylamine, AldrichCPRQ27461894Benzo[b]thiophene-3-methanamineCDS1_000991

データベース識別子

CAS: 40615-04-1
PubChem CID: 2776347
DTXSID: DTXSID10380007
ChEMBL: CHEMBL1922273
EC Number: 109-194-2

物性

構造計算による物性

XLogP: 1.8
極性表面積: 54.3 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: 1
重原子数: 11
形式電荷: 0
複雑度: 138

物理化学的性質

沸点: 303.9 · 303.9±17.0 °C(Predicted)
比重(密度): 1.227 · 1.227±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: solid
酸解離定数(Pka): 9.57 · 9.57±0.29(Predicted)
InChI: 1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
InChIKey: WHTPXNOFEHTZAD-UHFFFAOYSA-N
SMILES: NCc1csc2ccccc12

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: WGK 3
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects