3,4-메틸렌다이옥실페닐붕산

(2H-1,3-benzodioxol-5-yl)boronic acid

HCID 2734371

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 94839-07-3
표준 SMILES: OB(O)c1ccc2c(c1)OCO2
InChIKey: CMHPUBKZZPSUIQ-UHFFFAOYSA-N
분자식: C7H7BO4
평균 분자량: 165.94 g/mol
단동위원소 질량: 166.0437391

이름 및 식별자

우선 이름: (2H-1,3-benzodioxol-5-yl)boronic acid
IUPAC: 1,3-benzodioxol-5-ylboronic acid
현지명: 3,4-메틸렌다이옥실페닐붕산
영어명: 3,4-Methylenedioxyphenylboronic acid
분자식: C7H7BO4
분자량: 165.94

이름 및 동의어

(2H-1,3-BENZODIOXOL-5-YL)BORONIC ACIDRefChem:396706672-307-394839-07-33,4-METHYLENEDIOXYPHENYLBORONIC ACIDBenzo[d][1,3]dioxol-5-ylboronic acid3,4-(Methylenedioxy)phenylboronic acid1,3-benzodioxol-5-ylboronic acid3,4-(Methylenedioxy)benzeneboronic acid3,4-Methylenedioxyphenyl boronic acidMFCD010096951,3-Benzodioxole-5-boronic acid

이름 더 보기

3,4-메틸렌다이옥실페닐붕산enedioxy)phenyLTIMTEC-BB SBB003898RARECHEM AH PB 01453,4-Methylenedioxyphenylboroni1,3-Benzodioxole-5-boronic acid 98%

3,4-Methylenedioxybenzeneboronic acidCHEMBL1413134-methylenedioxyphenylboronic acid3,4-methylenedioxyphenyl-boronic acid5-benzo[d][1,3]dioxole boronic acidSY014778M2035Z381540928

데이터베이스 식별자

CAS: 94839-07-3
PubChem CID: 2734371
DTXSID: DTXSID10370261
ChEMBL: CHEMBL141313
EC Number: 672-307-3
Nikkaji: J1.478.154D

물성

구조 계산 물성

극성 표면적: 58.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 224 · 224-229 °C(lit.)
끓는 점: 347.3 · 347.3±52.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 8.48 · 8.48±0.20(Predicted)
물리적 상태: 가루
색상: 흰색에서 황백색까지
BRN: 5523347 · 5523347
InChI: InChI=1S/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2
InChIKey: CMHPUBKZZPSUIQ-UHFFFAOYSA-N
SMILES: B(C1=CC=C2OCOC2=C1)(O)O

화학적 성질

3,4-METHYLENEDIOXYPHENYLBORONIC ACID is white 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 9 reports by companies from 6 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: 37/39-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant involved in:• ;Petasis reaction between glyoxylic acid, α-amino phosphonates, and organylboronic acids1• ;Mannich-type multicomponent assembly and 1,3-dipolar cycloaddition for synthesis of tetrahydroisoquinoline fused isoxazolidine scafford2• ;Suzuki-Miyaura cross-coupling of aryl and heteroaryl halides3,4• ;Oxidative Heck reaction for synthesis of functionalized cinnamaldehyde derivatives5• ;Intramolecular Alder-ene and Pictet-Spengler reactions for synthesis of crinine6