3,4-Dimethoxyphenylboronic acid

HCID 2734702CAS 122775-35-3

기본 정보

표준 SMILES: COc1ccc(B(O)O)cc1OC
InChIKey: RCVDPBFUMYUKPB-UHFFFAOYSA-N
분자식: C8H11BO4
평균 분자량: 181.98 g/mol
단동위원소 질량: 182.07503923

이름 및 식별자

우선 이름: 3,4-Dimethoxyphenylboronic acid
IUPAC: (3,4-dimethoxyphenyl)boronic acid
영어명: 3,4-Dimethoxyphenylboronic acid
분자식: C8H11BO4
분자량: 181.98

이름 및 동의어

3,4-Dimethoxyphenylboronic acid122775-35-3DTXSID00370452RefChem:91189DTXCID80321487679-694-8(3,4-dimethoxyphenyl)boronic acid3,4-Dimethoxybenzeneboronic AcidMFCD01074574(3,4-dimethoxyphenyl)boranediolBoronic acid, B-(3,4-dimethoxyphenyl)-4,5-dimethoxyphenylboronic acid

이름 더 보기

AKOS BRN-0064RARECHEM AH PB 01093,4-Dimethoxyphenylboronic3,4-Dimethoxy boronic acid4-DiMethoxyphenylboronic acid3,4-DimethoxyphenylboronicAci

(3,4-dimethoxyphenyl)-boronic acidD3512EN300-52543Boronicacid, (3,4-dimethoxyphenyl)-Boronic acid, (3,4-dimethoxyphenyl)-3,4-Dimethoxyphenylboronicacid3,4-Dimethoxyphenylboronic aicd3, 4-dimethoxyphenylboronic acid

데이터베이스 식별자

CAS: 122775-35-3
PubChem CID: 2734702
DTXSID: DTXSID00370452
ChEMBL: CHEMBL349942
EC Number: 679-694-8
Nikkaji: J1.082.420F

물성

구조 계산 물성

극성 표면적: 58.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 153

물리화학적 성질

녹는점: 245 · 245-250 °C (lit.)
끓는 점: 336.7 · 336.7±52.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 분말 및 과립
산도 계수 (pKa): 8.48 · 8.48±0.10(Predicted)
색상: 흰색~밝은 베이지
수용성: 25 g/L · 25g/L
BRN: 5334877 · 5334877
InChI: InChI=1S/C8H11BO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5,10-11H,1-2H3
InChIKey: RCVDPBFUMYUKPB-UHFFFAOYSA-N
SMILES: B(C1=CC=C(OC)C(OC)=C1)(O)O

화학적 성질

white to light beige powder and granules

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 36 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: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36/37
위험 등급: IRRITANT
위험 참고 사항: Irritant/Keep Cold
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3,4-Dimethoxyphenylboronic acid can be used:As a substrate in the cross-coupling reaction with 5,7-dichloropyrido[4,3-d]pyrimidine catalyzed by palladium.As a starting material for the synthesis of buflavine 1, a natural alkaloid.In one of the key synthetic steps for the preparation of lipidated malarial glycosylphosphatidylinositols (GPI) disaccharide.To prepare 3,3″,4,4″-tetramethoxy-1,1′:4′,1″-terphenyl by reacting with 1,4-dibromobenzene using Pd catalyst.