Benzo(B)Thiophen-3-Ylmethylamine

HCID 2776347CAS 40615-04-1

기본 정보

표준 SMILES: NCc1csc2ccccc12
InChIKey: WHTPXNOFEHTZAD-UHFFFAOYSA-N
분자식: C9H9NS
평균 분자량: 163.24 g/mol
단동위원소 질량: 163.04557029

이름 및 식별자

우선 이름: Benzo(B)Thiophen-3-Ylmethylamine
IUPAC: 1-benzothiophen-3-ylmethanamine
영어명: 3-Aminomethylbenzo[b]thiophene
분자식: C9H9NS
분자량: 163.24

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 54.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 138

물리화학적 성질

끓는 점: 303.9 · 303.9±17.0 °C(Predicted)
밀도: 1.227 · 1.227±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: solid
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: WGK 3
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects