3-아세틸벤즈[b]티오펜

3-Acetylbenzothiophene

HCID 14316

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1128-05-8
표준 SMILES: CC(=O)c1csc2ccccc12
InChIKey: ZTTZKDDWXHQKSY-UHFFFAOYSA-N
분자식: C10H8OS
평균 분자량: 176.24 g/mol
단동위원소 질량: 176.02958605

이름 및 식별자

우선 이름: 3-Acetylbenzothiophene
IUPAC: 1-(1-benzothiophen-3-yl)ethanone
현지명: 3-아세틸벤즈[b]티오펜
영어명: 3-Acetyl benz[b]thiophene
분자식: C10H8OS
분자량: 176.23

이름 및 동의어

3-Acetylbenzothiophene1-(1-Benzothiophen-3-Yl)Ethan-1-OneDTXSID2074457RefChem:496597DTXCID3033303846-931-33-Acetylthianaphthene1128-05-826168-40-13-Acetylbenzo[b]thiophene1-(benzo[b]thiophen-3-yl)ethanone3-Acetylthionaphthene

이름 더 보기

3-아세틸벤즈[b]티오펜3-ACETYLTHIANAPHTHENE, 983-Acetyl-1-benzothiophene3-Acetylbenzo[b]thiophene-98%Ethanone, 1-benzo[b]thien-3-yl-1-BENZO[B]THIOPHEN-3-YL-ETHANONE1-(Benzo[b]thiophene-3-yl)ethanone

3-Acetyl benz[b]thiopheneKETONE, METHYL 3-THIANAPHTHENYL3-Acetylbenzo(b)thiophene1-(Benzo[b]thiophen-3-yl)ethan-1-oneMFCD000516383-(2-Oxiranyl)benzo[b]thiophene1-(1-benzothiophen-3-yl)ethanoneEthanone, 1-benzo(b)thien-3-yl-

데이터베이스 식별자

CAS: 1128-05-8
PubChem CID: 14316
DTXSID: DTXSID2074457
ChEMBL: CHEMBL564835
UNII: YQ9UT5BNM9
EC Number: 846-931-3
Nikkaji: J41.572C

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 45.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 190

물리화학적 성질

녹는점: 61 · 61-65°C
끓는 점: 165 · 165-170°C (13 mmHg)
밀도: 1.1917 · 1.1917 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
인화점: 165 · 165-170°C/10mm
BRN: 122587 · 122587
LogP: 2.78 · 2.780
EPA: 3 · 3-Acetylbenzothiophene (1128-05-8)

화학적 성질

yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

rtecs: OB6125000
독성: mouse,LDLo,parenteral,400mg/kg (400mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 690, 1955.
HS 번호: 2934999090
safety_code: 24/25