1-브로모-3,3-디메틸-2-부타논

Bromopinacolone

HCID 21642CAS 5469-26-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)C(=O)CBr
InChIKey: SAIRZMWXVJEBMO-UHFFFAOYSA-N
분자식: C6H11BrO
평균 분자량: 179.05 g/mol
단동위원소 질량: 177.99932707

개요

active-site directed covalent acetylcholinesterase inhib

이름 및 식별자

우선 이름: Bromopinacolone
IUPAC: 1-bromo-3,3-dimethylbutan-2-one
현지명: 1-브로모-3,3-디메틸-2-부타논
영어명: 1-Bromopinacolone
분자식: C6H11BrO
분자량: 179.05

이름 및 동의어

1-Bromopinacolone5469-26-1Bromopinacolone1-Bromo-3,3-dimethyl-2-butanone1-BromopinacolinBromomethyl tert-butyl ketonePivaloylmethyl bromidetert-Butyl bromomethyl ketone2-BUTANONE, 1-BROMO-3,3-DIMETHYL-FU9GTL96KB1-bromo-2-pinacoloneNSC-25307

이름 더 보기

1-브로모-3,3-디메틸-2-부타논1-브로모피나콜론DK8171-bromone1-BromopicoloneAKOS BBS-00003851

DTXSID50203145RefChem:75179DTXCID50125636226-794-01-Bromo-3,3-dimethylbutan-2-oneBromopinacolin1-Bromo-3,3-DiMethyl-Butan-2-Oneomega- Brompinakolin

데이터베이스 식별자

CAS: 5469-26-1
PubChem CID: 21642
DTXSID: DTXSID50203145
UNII: FU9GTL96KB
EC Number: 226-794-0
Nikkaji: J138.325F

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 91.2

물리화학적 성질

녹는점: -10 °C · -10 °C (lit.)
끓는 점: 188 · 188-194 °C (lit.)
밀도: 1.331 g/mL · 1.331 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.466(lit.)
인화점: 195 °F · 195 °F
저장 조건: -20 °C · -20°C
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 액체
색상: 투명하고 연한 노란색에서 황갈색을 띤다.
수용성: 물에 불용성.
BRN: 506485 · 506485
InChI: InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey: SAIRZMWXVJEBMO-UHFFFAOYSA-N
SMILES: C(Br)C(=O)C(C)(C)C
NIST: 2 · 2-Butanone, 1-bromo-3,3-dimethyl-(5469-26-1)

화학적 성질

clear pale yellow to yellow-brownish liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1-Bromo-3,3-dimethylbutan-2-butanone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: EL7010000
ridadr: 1224
HS 번호: 29147000
risk_code: 36/37/38
hazard_code: Xi,F
safety_code: 26-37/39
포장분류: III
위험 등급: 3.2
F 고인화성물질: 8-10-21
위험 참고 사항: Irritant/Flammable
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도1-Bromopinacolone is used as an iIntermediate for triazole compounds ( a five-membered ring structure compound contains three nitrogens and two carbons in the ring) which have biological activities such as antiviral, antibacterial, antifungal and antituberculous.

일반 설명1-Bromopinacolone is an α-bromoketone-aldehyde. Coupling of 1-bromopinacolone with various aldehyde electrophiles catalyzed by SmI2 has been reported. It acts as reversible competitive inhibitor for acetylcholinesterase, during hydrolysis of acetylcholine.