4-Bromoisoquinoline

HCID 73743CAS 1532-97-4

기본 정보

표준 SMILES: Brc1cncc2ccccc12
InChIKey: SCRBSGZBTHKAHU-UHFFFAOYSA-N
분자식: C9H6BrN
평균 분자량: 208.05 g/mol
단동위원소 질량: 206.96836129

이름 및 식별자

우선 이름: 4-Bromoisoquinoline
IUPAC: 4-bromoisoquinoline
영어명: 4-Bromoisoquinoline
분자식: C9H6BrN
분자량: 208.05

이름 및 동의어

4-Bromoisoquinoline1532-97-4Isoquinoline, 4-bromo-4-bromo-isoquinolineNSC 56333EINECS 216-244-8AI3-61891DTXSID00165284RefChem:98199DTXCID6087775216-244-8InChI=1/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6

이름 더 보기

4-BromoisoquinoL4-Bromoisoquinoli4-Bromoisquinoline4-bromoisoqunolineLABOTEST-BB LT011433534-Bromoisoquinoline >4-Isoquinolinyl Bromide

SCRBSGZBTHKAHU-UHFFFAOYSA-NMFCD000069044bromoisoquinolineCS-D1707AB00815BP-10040SY003110B0930

데이터베이스 식별자

CAS: 1532-97-4
PubChem CID: 73743
DTXSID: DTXSID00165284
EC Number: 216-244-8
Nikkaji: J148.033B

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 12.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 138

물리화학적 성질

녹는점: 40 · 40-43 °C (lit.)
끓는 점: 280 · 280-285 °C (lit.)
밀도: 1.5617 · 1.5617 (rough estimate)
굴절률: 1.6641 · 1.6641 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름, 메탄올에 용해됨
산도 계수 (pKa): 3.3 · 3.30±0.10(Predicted)
물리적 상태: 결정질 고체
색상: 흰색~밝은 베이지
BRN: 114431 · 114431
InChI: InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
InChIKey: SCRBSGZBTHKAHU-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)C(Br)=CN=1
NIST: 4 · Isoquinoline, 4-bromo-(1532-97-4)

화학적 성질

Pale Yellow Solid

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38-21/22-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39-22-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Shows selective inhibition of cAMP-dependent protein kinase

제조 방법 · 1건

2-Alkynyl benzyl azides could smoothly undergo an electrocyclic reaction catalyzed by palladium to afford either 4-bromoisoquinoline or 4-bromoisquinolones selectively under different conditions. 4-Bromoisoquinoline was synthesised in the presence of PdBr2/CuBr2/LiBr in MeCN, and 4-bromoisoquinolone was selectively produced with PdBr2/CuBr2/HOAc in CH2ClCH2Cl[1].