2-Acetyl-5-bromothiophene

HCID 79335CAS 5370-25-2

기본 정보

표준 SMILES: CC(=O)c1ccc(Br)s1
InChIKey: IGBZCOWXSCWSHO-UHFFFAOYSA-N
분자식: C6H5BrOS
평균 분자량: 205.07 g/mol
단동위원소 질량: 203.92444788

이름 및 식별자

우선 이름: 2-Acetyl-5-bromothiophene
IUPAC: 1-(5-bromothiophen-2-yl)ethanone
영어명: 2-Acetyl-5-bromothiophene
분자식: C6H5BrOS
분자량: 205.07

이름 및 동의어

2-Acetyl-5-bromothiophene1-(5-bromothiophen-2-yl)ethanoneEthanone, 1-(5-bromo-2-thienyl)-1-(5-Bromo-2-thienyl)ethan-1-one1-(5-Bromo-2-thienyl)ethanone5-Bromo-2-thienyl methyl ketone2-bromo-5-acetylthiopheneJU7V7ZQ7VDKetone, 5-bromo-2-thienyl methylEINECS 226-363-7NSC-803665-Bromo 2-acetylthiophene

이름 더 보기

1-(5-broMothiophen-2-yl)ethan-1-oneAKOS 93373BUTTPARK 52\12-17-5-bromothiophene2-Acetyl-5-bromothioLABOTEST-BB LT011384862-Acetyl-5-bromthiophen5-Acetyl-2-bromothiophene

IGBZCOWXSCWSHO-UHFFFAOYSA-DTXSID70201961NSC 80366RefChem:84978DTXCID00124452IGBZCOWXSCWSHO-UHFFFAOYSA-NInChI=1/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H35370-25-2

데이터베이스 식별자

CAS: 5370-25-2
PubChem CID: 79335
DTXSID: DTXSID70201961
UNII: JU7V7ZQ7VD
EC Number: 226-363-7
Nikkaji: J81.018E

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 45.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 126

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 94 · 94-96 °C (lit.)
끓는 점: 103 °C/4 · 103 °C/4 mmHg (lit.)
밀도: 1.649 · 1.649 (estimate)
인화점: 103 °C/4mm · 103°C/4mm
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 메탄올에 용해됨
물리적 상태: 결정질 플레이크 또는 분말
색상: 노란색
BRN: 113949 · 113949
InChI: InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey: IGBZCOWXSCWSHO-UHFFFAOYSA-N
SMILES: C(=O)(C1SC(Br)=CC=1)C
NIST: 2 · 2-Acetyl-5-bromothiophene(5370-25-2)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

안전 데이터

wgk: 3
ridadr: UN2811
HS 번호: 29339900
risk_code: 36/37/38-20/21/22
hazard_code: Xn
safety_code: 36/37/39-26-22
위험 등급: LIGHT SENSITIVE
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Acetyl-5-bromothiophene was used as a starting reagent in the synthesis of bithiophene bis-imidazo[1,2-a]pyridine derivatives. It was also used in the preparation of phosphorus-containing fused bicyclic 5,6-membered compounds.