4,5-디메톡시-2-니트로벤질브로마이드

1-(Bromomethyl)-2-nitro-4,5-dimethoxybenzene

HCID 3016812

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 53413-67-5
표준 SMILES: COc1cc(CBr)c([N+](=O)[O-])cc1OC
InChIKey: UEKFEYNZISYRRH-UHFFFAOYSA-N
분자식: C9H10BrNO4
평균 분자량: 276.08 g/mol
단동위원소 질량: 274.9793199

개요

structure given in first source

이름 및 식별자

우선 이름: 1-(Bromomethyl)-2-nitro-4,5-dimethoxybenzene
IUPAC: 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene
현지명: 4,5-디메톡시-2-니트로벤질브로마이드
영어명: 4,5-Dimethoxy-2-nitrobenzyl bromide
분자식: C9H10BrNO4
분자량: 276.08

이름 및 동의어

53413-67-5Bmndmb1-(Bromomethyl)-2-nitro-4,5-dimethoxybenzeneDTXSID40201579RefChem:74634DTXCID201240701-(Bromomethyl)-4,5-dimethoxy-2-nitrobenzene4,5-Dimethoxy-2-nitrobenzyl bromide6-Nitroveratryl bromideMFCD00192064Benzene, 1-(bromomethyl)-4,5-dimethoxy-2-nitro-4,5-dimenoxy-2-nitrobenzyl bromide

이름 더 보기

4,5-디메톡시-2-니트로벤질브로마이드-4,5-dimethoxy-2-nitrobenzene4,5-Dimethoxy-2-nitrobenzyl bromide 95%4,5-Dimethoxy-2-nitro-1-bromomethylbenzene

SCHEMBL40798SCHEMBL29510934UEKFEYNZISYRRH-UHFFFAOYSA-N3,4-Dimethoxy-6-nitrobenzyl bromideAKOS009157152AKOS015916616AB91121CS-W021251

데이터베이스 식별자

CAS: 53413-67-5
PubChem CID: 3016812
DTXSID: DTXSID40201579
EC Number: 627-578-2
Nikkaji: J721.138D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 64.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 221

물리화학적 성질

녹는점: 131 · 131-133 °C (lit.)
끓는 점: 372.3 · 372.3±37.0 °C(Predicted)
밀도: 1.544 · 1.544
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 결정질 분말 또는 바늘
색상: 노란색에서 갈색으로
InChI: InChI=1S/C9H10BrNO4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,5H2,1-2H3
InChIKey: UEKFEYNZISYRRH-UHFFFAOYSA-N
SMILES: C1(CBr)=CC(OC)=C(OC)C=C1[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

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

Aggregated GHS information provided per 42 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. 1 (100%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29093090
risk_code: 34
hazard_code: C
safety_code: 22-26-27-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도4,5-Dimethoxy-2-nitrobenzyl bromide (DMNB bromide, 6-nitroveratryl bromide) is suitable reagent used in the synthesis of N-(4,5-dimethoxy-2-nitrobenzyl)vanillylamine which forms caged vanilloid. It may be used in the synthesis of the following:4-(4′,5′-dimethoxy-2-nitrobenzyloxy)benzaldehyde, a DMNB-caged aldehydeN-[4-[(4,5-dimethoxy-2-nitrobenzyl)oxy]-3-methoxybenzyl]acetamidecaged derivative of pyridostatin ([C]-PDS)photosensitive polyimide (PI-DMNB)caged β-ecdysone4-tert-butyldimethylsilyloxy-1-(2-deoxy-3,5-di-O-toluoyl-β-D-ribofuranosyl)-2-(6-nitroveratrylthio)-1H-benzimidazole, an intermediate in synthesis of phosphoramidite bearing 4-hydroxy-2-mercaptobenzimidazole (SBNV) nucleobasealkylation of dihydrofluorescein4-(4′,5′-Dimethoxy-2′-nitrobenzyloxy)benzaldehyde

일반 설명4,5-Dimethoxy-2-nitrobenzyl bromide (DMNBB, 1-(Bromomethyl)-4,5-dimethoxy-2-nitrobenzene) is a 4,5-dimethoxy-2-nitrobenzyl derivative. 4,5-Dimethoxy-2-nitrobenzyl (DMNB) group of DMNBB is used as a photolabile protecting group in caging technology to develop pro-drugs. Synthesis of 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene by using 6-nitroveratraldehyde as starting reagent has been reported.