4-Phenoxyphenylboronic acid

HCID 2734377

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 51067-38-0
표준 SMILES: OB(O)c1ccc(Oc2ccccc2)cc1
InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N
분자식: C12H11BO3
평균 분자량: 214.03 g/mol
단동위원소 질량: 214.08012461

이름 및 식별자

우선 이름: 4-Phenoxyphenylboronic acid
IUPAC: (4-phenoxyphenyl)boronic acid
영어명: 4-Phenoxyphenylboronic acid
분자식: C12H11BO3
분자량: 214.02

이름 및 동의어

4-Phenoxyphenylboronic acid51067-38-04-Phenoxybenzeneboronic acidDTXSID70370267RefChem:526292DTXCID00321303687-755-5(4-phenoxyphenyl)boronic acidMFCD00093312SCHEMBL9285CHEMBL459151CS-M1047

이름 더 보기

4-PHENOXYPHENYLBORONICEOS-61617AKOS BRN-0132RARECHEM AH PB 0260TIMTEC-BB SBB003409Ibrutinib Impurity 364-PHENOXYPHENYLBORONI4-Boronodiphenyl ether4-phenoxy-phenylboric acid

GS-6829HY-76584SY014269P1974(4-Phenoxyphenyl)boronic acid;4-Phenoxyphenylboronic acid4-phenoxyphenylboronic acid (contains varying amounts of anhydride)Boronic acid, (4-phenoxyphenyl)-4-phenoxyphenyl boronic acid

데이터베이스 식별자

CAS: 51067-38-0
PubChem CID: 2734377
DTXSID: DTXSID70370267
ChEMBL: CHEMBL459151
EC Number: 687-755-5
Nikkaji: J1.694.614A

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 196

물리화학적 성질

녹는점: 141 · 141-145 °C(lit.)
끓는 점: 377 · 377.0±44.0 °C(Predicted)
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 8.76 · 8.76±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 베이지색
InChI: InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N
SMILES: B(C1=CC=C(OC2=CC=CC=C2)C=C1)(O)O

화학적 성질

white to off-white powder and chunk

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.

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, 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 06-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32705

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

안전 데이터

wgk: 3
HS 번호: 29319090
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

용도4-Phenoxyphenylboronic acid can be used as a reactant: In the Suzuki-Miyaura coupling reaction to synthesize aryl derivatives via C-C bond formation by reacting with different aryl halides over a palladium catalyst.To prepare 1-phenoxy-4-(trifluoromethyl)benzene via oxidative trifluoromethylation using Chan-Lam-type reaction conditions. To synthesize evobrutinib, a potent Bruton′s tyrosine kinase (BTK) inhibitor.