3-tert-부톡시카르보닐페닐보론산

(3-((Tert-butoxy)carbonyl)phenyl)boronic acid

HCID 2773299CAS 220210-56-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)c1cccc(B(O)O)c1
InChIKey: HVJDVHCPCSZDSR-UHFFFAOYSA-N
분자식: C11H15BO4
평균 분자량: 222.05 g/mol
단동위원소 질량: 222.10633936

이름 및 식별자

우선 이름: (3-((Tert-butoxy)carbonyl)phenyl)boronic acid
IUPAC: [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
현지명: 3-tert-부톡시카르보닐페닐보론산
영어명: 3-tert-Butoxycarbonylphenylboronic acid
분자식: C11H15BO4
분자량: 222.05

이름 및 동의어

{3-[(tert-butoxy)carbonyl]phenyl}boronic acid(3-((Tert-butoxy)carbonyl)phenyl)boronic acidRefChem:399462691-957-9220210-56-03-tert-Butoxycarbonylphenylboronic acid3-(tert-butoxycarbonyl)phenylboronic acid3-(t-Butoxycarbonyl)phenylboronic acid(3-(tert-Butoxycarbonyl)phenyl)boronic acidMFCD016308553-(tert-Butoxycarbonyl)benzeneboronic acid[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic Acid

이름 더 보기

3-tert-부톡시카르보닐페닐보론산B2006G1T-BUTYL 3-BORONOBENZOATE3-tert-Butoxycarbonylphenyl3-(Tert-Butoxycarbonyl)Phenylb1-(tert-Butyl) 3-boronobenzoate1-(1,1-Dimethylethyl) 3-boronobenzoate3-(T-BUTOXYCARBONYL)PHENYLBORBONIC ACID

(3-tert-butoxycarbonylphenyl)boronic acidAB093213-tert-Butoxycarbonylbenzeneboronic acid3-(tertbutoxycarbonyl)-phenylboronic acidAS-15071tert-Butyl 3-boronobenzoate3-(tert-Butoxycarbonyl)-phenylboronic acid3-(tert-butoxycarbonyl)phenyl-boronic acid

데이터베이스 식별자

CAS: 220210-56-0
PubChem CID: 2773299
DTXSID: DTXSID40378351
EC Number: 691-957-9
Nikkaji: J3.470.109A

물성

구조 계산 물성

극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 247

물리화학적 성질

녹는점: 96 · 96-102°C
끓는 점: 375 · 375.0±44.0 °C(Predicted)
밀도: 1.15 · 1.15±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 7.72 · 7.72±0.10(Predicted)
색상: 흰색에서 거의 흰색

화학적 성질

White to light yellow crystal powde

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 7 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 Irrit. 2 (100%)

안전 데이터

HS 번호: 29319000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-60-37
위험 참고 사항: Irritant/Keep Cold

화학 및 산업

제조 방법 · 1건

The 10L glass reactor is equipped with mechanical stirring, thermometer and constant pressure dropping funnel. Under nitrogen protection, add 3 moles of raw material m-carboxybenzene boric acid and 4kg tetrahydrofuran. Add 4.5 moles of thionyl chloride dropwise under reflux and stirring, react for 4 hours, cool to 0-5°C, add 7.5 moles of potassium tert-butoxide in batches, continue stirring for 1 hour after the addition, add 2kg of water, and acidify with acetic acid. Let sit and let the liquid separate. The organic phase was concentrated to obtain a crude product, which was recrystallized by adding 2 kg of petroleum ether to obtain a solid product, 3-tert-Butoxycarbonylphenylboronic acid, with a purity of 98% and a molar yield of 95%.