CAS 180516-87-4 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (HCID 2734621)

기본 정보

CAS: 180516-87-4
표준 SMILES: CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C
InChIKey: IYDKBQIEOBXLTP-UHFFFAOYSA-N
분자식: C13H17BO4
평균 분자량: 248.08 g/mol
단동위원소 질량: 248.12198942

이름 및 식별자

우선 이름: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
현지명: 4-카르복시 페닐 붕소산 피나콜 에스테르
영어명: 4-Carboxylphenylboronic acid pinacol ester
분자식: C13H17BO4
분자량: 248.08

이름 및 동의어

180516-87-44-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidDTXSID90370401RefChem:287760DTXCID70321436671-851-94-Carboxyphenylboronic acid pinacol ester4-Carboxylphenylboronic acid pinacol ester4-carboxyphenylboronic acid, pinacol esterMFCD01863710BENZOIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

이름 더 보기

4-카르복시페닐붕소산피나콜에스테르4-CARBOXYPHENYLBORONIC ACID PINACOLATE4-CARBOXYPHENYLBORONIC ACID PINACOL ESRER4-Carboxylphenylboronic acid pinacol ester 97%4-Carboxybenzeneboronic acid pinacol ester, 97%4-Carboxybenzeneboronic acid, pinacol ester 98%4-CARBOXYBENZENEBORONIC ACID PINACOL CYCLIC ESTER

4-carboxybenzeneboronic acid pinacol ester2-(4-Carboxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane4-carboxybenzeneboronic acid, pinacol ester4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzoic acid4-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)-benzoic acid4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoicacid

데이터베이스 식별자

CAS: 180516-87-4
PubChem CID: 2734621
DTXSID: DTXSID90370401
UNII: 6G88YG5AGB
EC Number: 671-851-9
Nikkaji: J1.794.764H

물성

구조 계산 물성

극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 316

물리화학적 성질

녹는점: 228 · 228-231 °C(lit.)
끓는 점: 379.7 · 379.7±25.0 °C(Predicted)
밀도: 1.15 · 1.15±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 4.09 · 4.09±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 하얀색
수용성: 불용성
InChI: InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
InChIKey: IYDKBQIEOBXLTP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (20%): 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (20%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Carboxybenzeneboronic acid pinacol ester is used to improvement of transition metal-mediated carbon-carbon as well as carbon-heteroatom cross-coupling reactions as a labeling feature with the focus on the preparation of radio labeled compounds for molecular imaging.