5-클로로-1,3-디메톡시벤젠

1-Chloro-3,5-dimethoxybenzene

HCID 81502CAS 7051-16-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(Cl)cc(OC)c1
InChIKey: WQHNWJBSROXROL-UHFFFAOYSA-N
분자식: C8H9ClO2
평균 분자량: 172.61 g/mol
단동위원소 질량: 172.02910721

이름 및 식별자

우선 이름: 1-Chloro-3,5-dimethoxybenzene
IUPAC: 1-chloro-3,5-dimethoxybenzene
현지명: 5-클로로-1,3-디메톡시벤젠
영어명: 5-Chloro-1,3-dimethoxybenzene
분자식: C8H9ClO2
분자량: 172.61

이름 및 동의어

1-Chloro-3,5-dimethoxybenzene5-Chloro-1,3-dimethoxybenzene5-Chlororesorcinol dimethyl ether3,5-DimethoxychlorobenzeneBenzene, 1-chloro-3,5-dimethoxy-NSC 220095EINECS 230-330-2BRN 2327304WQHNWJBSROXROL-UHFFFAOYSA-DTXSID802207844-06-00-05684 (Beilstein Handbook Reference)RefChem:75372

이름 더 보기

5-클로로-1,3-디메톡시벤젠5-ChNCS 220095oro-3,5-dimethoxybenzenePhloroglucinol Impurity 35Phloroglucinol Impurity 553,5-dimethoxychlorobenzenen3,5-Dimethoxyphenyl chloride

DTXCID10143275230-330-2InChI=1/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3WQHNWJBSROXROL-UHFFFAOYSA-N7051-16-3MFCD000083821-Chloro-3,5-dimethoxy-benzene1,3-dimethoxy-5-chlorobenzene

데이터베이스 식별자

CAS: 7051-16-3
PubChem CID: 81502
DTXSID: DTXSID80220784
UNII: GA9MV2ME3L
EC Number: 230-330-2
Nikkaji: J54.871E

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 18.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 107

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 34 · 34-36 °C (lit.)
끓는 점: 82 · 82-83°C 0,6mm
밀도: 1.191 · 1.1910 (rough estimate)
굴절률: 1.51 · 1.5100 (estimate)
인화점: 234 °F · 234 °F
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in Methanol
물리적 상태: 결정성 분말
색상: 흰색에서 노란색 또는 분홍색으로
BRN: 2327304 · 2327304
InChI: 1S/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
InChIKey: WQHNWJBSROXROL-UHFFFAOYSA-N
SMILES: COc1cc(Cl)cc(OC)c1

화학적 성질

White to yellow or pink 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 46 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
rtecs: CZ0320000
HS 번호: 29093090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 3건

개요5-Chloroesorcinol dimethyl ether is a synthetic intermediate useful for pharmaceutical synthesis.

용도5-Chloro-1,3-dimethoxybenzene was used in the regioselective synthesis of TMC-264, tricyclic structure having chloro-1H-dibenzo[b,d]pyran-4,6-dione skeleton.

일반 설명5-Chloro-1,3-dimethoxybenzene participates in Suzuki-Miyaura cross-coupling reactions of aryl- and heteroaryl chlorides with potassium cyclobutyltrifluoroborate.