1,3-Dichloroisoquinoline

HCID 298625CAS 7742-73-6

기본 정보

표준 SMILES: Clc1cc2ccccc2c(Cl)n1
InChIKey: BRGZEQXWZWBPJH-UHFFFAOYSA-N
분자식: C9H5Cl2N
평균 분자량: 198.05 g/mol
단동위원소 질량: 196.97990452

이름 및 식별자

우선 이름: 1,3-Dichloroisoquinoline
IUPAC: 1,3-dichloroisoquinoline
영어명: 1,3-Dichloroisoquinoline
분자식: C9H5Cl2N
분자량: 198.05

이름 및 동의어

1,3-dichloroisoquinoline7742-73-6isoquinoline, 1,3-dichloro-DTXSID20305468RefChem:72636DTXCID30256598627-814-4InChI=1/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5MFCD000347501,3-Dichloro-isoquinolineNSC170843SCHEMBL165745

이름 더 보기

oroisoquinoL1,3-Dichloroisoquinoline >7742-73-6 1,3-Dichloroisoquinoline1,3-Dichloroisoquinoline ISO 9001：2015 REACH4-(AMINOMETHYL)-4-HYDROXY-1-METHYLPIPERIDINE

1,3-Dichloroisoquinoline,97%orb2940450SCHEMBL296012211,3-Dichloroisoquinoline, 97%TIMTEC-BB SBB003563BRGZEQXWZWBPJH-UHFFFAOYSA-NALBB-021285CL1001

데이터베이스 식별자

CAS: 7742-73-6
PubChem CID: 298625
DTXSID: DTXSID20305468
EC Number: 627-814-4
Nikkaji: J81.447D

물성

구조 계산 물성

XLogP: 4
극성 표면적: 12.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 121 · 121-122 °C (lit.)
끓는 점: 307 °C · 307°C(lit.)
밀도: 1.407 · 1.407±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): -1.49 · -1.49±0.50(Predicted)
색상: Light yellow to Brown to Dark green
InChI: InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
InChIKey: BRGZEQXWZWBPJH-UHFFFAOYSA-N
SMILES: C1(Cl)C2=C(C=CC=C2)C=C(Cl)N=1

화학적 성질

White to brown crystalline powder

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 42 reports by companies from 5 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: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도1,3-Dichloroisoquinoline may be used in the facile synthesis of 1,3,4-trisubstituted isoquinoline derivatives.

일반 설명1,3-Dichloroisoquinoline undergoes Pd(PPh3)4 catalyzed regioselective coupling with arylboronic acids to afford to 1-aryl-3-chloroisoquinolines. Reaction of amine with 1,3-dichloroisoquinoline has been studied. Regioselectivity of the Stille coupling reaction of (1-ethoxyvinyl)tri(n-butyl)stannane with 1,3-dichloroisoquinoline has been investigated.