3-Benzyloxy-phenylboronic acid

HCID 2734313

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 156682-54-1
표준 SMILES: OB(O)c1cccc(OCc2ccccc2)c1
InChIKey: WIJNYNBSPQMJGO-UHFFFAOYSA-N
분자식: C13H13BO3
평균 분자량: 228.05 g/mol
단동위원소 질량: 228.09577468

이름 및 식별자

우선 이름: 3-Benzyloxy-phenylboronic acid
IUPAC: (3-phenylmethoxyphenyl)boronic acid
영어명: 3-Benzyloxybenzeneboronic acid
분자식: C13H13BO3
분자량: 228.05

이름 및 동의어

3-Benzyloxyphenylboronic acid3-Benzyloxy-phenylboronic acidRefChem:498059674-523-3156682-54-13-Benzyloxybenzeneboronic Acid(3-(Benzyloxy)phenyl)boronic acid3-(Benzyloxy)phenylboronic acidMFCD02093063(3-phenylmethoxyphenyl)boronic Acid(3-benzyloxyphenyl)boronic acid[3-(benzyloxy)phenyl]boronic acid

이름 더 보기

AKOS BRN-0080CAS:156682-54-13-Benzyloxyphenylboronic3-BENZYLOXYPHENYBORONIC ACID3-Benzyloxybenzeneboronicaci[(3-Boronophenoxy)methyl]benzene3-Phenylmethyloxyphenylboronic acid

M-BENZYLOXYPHENYLBORONIC ACIDBoronic acid, B-[3-(phenylmethoxy)phenyl]-3-(benzyloxy)phenyl boronic acidDTXSID90370204AS-24693-(Benzyloxy)phenylboronic acid, >=95%Boronic acid, [3-(phenylmethoxy)phenyl]-3-benzyloxy-benzeneb

데이터베이스 식별자

CAS: 156682-54-1
PubChem CID: 2734313
DTXSID: DTXSID90370204
EC Number: 674-523-3
Nikkaji: J2.079.583B

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 217

물리화학적 성질

녹는점: 125 · 125-130 °C (lit.)
끓는 점: 428.2 · 428.2±47.0 °C(Predicted)
밀도: 1.2 · 1.20±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
수용성: 물에 약간 용해됨
산도 계수 (pKa): 8.1 · 8.10±0.10(Predicted)
물리적 상태: 결정질 분말 또는 결정
색상: 흰색에서 베이지색
BRN: 6808244 · 6808244
InChI: 1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
InChIKey: WIJNYNBSPQMJGO-UHFFFAOYSA-N
SMILES: OB(O)c1cccc(OCc2ccccc2)c1

화학적 성질

white crystalline powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (11.1%)

안전 데이터

wgk: 3
HS 번호: 29310095
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 37/39-26-36-26/37
위험 등급: IRRITANT
위험 참고 사항: Corrosive
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reactant for:• ;Microwave Suzuki-Miyaura coupling1• ;Preparation of palladium-based fluoride-derived electrophilic fluorination reagent for PET imaging agents2• ;Synthesis of substituted isoindolines via palladium-catalyzed cascade reaction3• ;Ruthenium-catalyzed hydrogenation4• ;Suzuki coupling reactions5

일반 설명Contains varying amounts of anhydride.