3,5-디메톡시벤질클로라이드

3,5-Dimethoxybenzyl chloride

HCID 2758395CAS 6652-32-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(CCl)cc(OC)c1
InChIKey: CCAWDIFJOBKBSE-UHFFFAOYSA-N
분자식: C9H11ClO2
평균 분자량: 186.63 g/mol
단동위원소 질량: 186.04475727

이름 및 식별자

우선 이름: 3,5-Dimethoxybenzyl chloride
IUPAC: 1-(chloromethyl)-3,5-dimethoxybenzene
현지명: 3,5-디메톡시벤질클로라이드
영어명: 3,5-Dimethoxybenzyl chloride
분자식: C9H11ClO2
분자량: 186.64

이름 및 동의어

3,5-Dimethoxybenzyl chloride6652-32-0DTXSID50374304RefChem:271841DTXCID90325335624-645-81-(Chloromethyl)-3,5-dimethoxybenzeneMFCD00074902Benzene, 1-(chloromethyl)-3,5-dimethoxy-3,5-Dimethoxybenzylchloride3,5-dimethoxy benzylchloride3,5-dimethoxy-benzylchloride

이름 더 보기

3,5-디메톡시벤질클로라이드Glumetinib Impurity 10Resorcinol Impurity 463,5-dimethoxybenzyl chlorid3,5-Dimethyloxybenzylchloride3,5-DiMethyoxy benzyl chlorideBenzene,1-(chloromethyl)-3,5-dimethoxy-

3,5-dimethoxy- benzylchlorideSCHEMBL1279836CCAWDIFJOBKBSE-UHFFFAOYSA-N3,5-Dimethoxybenzyl chloride, 99%SBB054907AKOS0002615605-(chloromethyl)-1,3-dimethoxybenzeneAB02846

데이터베이스 식별자

CAS: 6652-32-0
PubChem CID: 2758395
DTXSID: DTXSID50374304
EC Number: 624-645-8
Nikkaji: J1.035.406D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 18.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 118

물리화학적 성질

녹는점: 46 · 46-48 °C(lit.)
끓는 점: 115 · 115-118 °C0.4 mm Hg(lit.)
밀도: 1.1631 · 1.1631 (rough estimate)
굴절률: 1.523 · 1.5230 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: 1S/C9H11ClO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
InChIKey: CCAWDIFJOBKBSE-UHFFFAOYSA-N
SMILES: COc1cc(CCl)cc(OC)c1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 2909309090
risk_code: 34-36/37
hazard_code: C,Xi
safety_code: 26-27-28-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도3,5-Dimethoxybenzyl chloride was used in preparation of benzyl 7-(3,5-dimethoxyphenylacetoxy)octanoate, a precursor of curvularin. It was also used in the preparation of diethyl (3,5-dimethoxybenzyl) phosphonate via Wittig-Horner reaction.