(3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)

HCID 2734671

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 143418-49-9
표준 SMILES: OB(O)c1cc(F)c(F)c(F)c1
InChIKey: UHDDEIOYXFXNNJ-UHFFFAOYSA-N
분자식: C6H4BF3O2
평균 분자량: 175.9 g/mol
단동위원소 질량: 176.02564443

이름 및 식별자

우선 이름: (3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)
IUPAC: (3,4,5-trifluorophenyl)boronic acid
영어명: 3,4,5-Trifluorophenylboronic acid
분자식: C6H4BF3O2
분자량: 175.9

이름 및 동의어

(3,4,5-trifluorophenyl)boronic Acid(3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)RefChem:399269604-355-83,4,5-Trifluorophenylboronic acid143418-49-93,4,5-Trifluorobenzeneboronic Acid3,4,5-Trifluorophenyl boronic acidMFCD02093069C6H4BF3O2Boronic acid, (3,4,5-trifluorophenyl)-BORONIC ACID, B-(3,4,5-TRIFLUOROPHENYL)-

이름 더 보기

AKOS BRN-0138CAS:143418-49-93,4,5-Trifluoropheny3,4,5-trifluoroborate5-Trifluorophenylboronic acid3,4,5-three fluorophenyl borate3,4,5-Trifluophenylboronic acid3,4,5-Trifluorophenylboronic Aicd

3,4,5-TrifluorophenylboronicacidEC 604-355-8647DUL2RLNSCHEMBL177479orb2940038DTXSID603704383,4,5-Trifluorphenylboronic acidCS-D1006

데이터베이스 식별자

CAS: 143418-49-9
PubChem CID: 2734671
DTXSID: DTXSID60370438
UNII: 647DUL2RLN
EC Number: 604-355-8
Nikkaji: J754.652A

물성

구조 계산 물성

극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 146

물리화학적 성질

녹는점: 290 · 290-295 °C (lit.)
끓는 점: 263.6 · 263.6±50.0 °C(Predicted)
밀도: 1 · 1,087g/cm
굴절률: 1 · 1,423-1,425
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 18.43 g/L · 18.43g/L
물리적 상태: 가루
산도 계수 (pKa): 6.54 · 6.54±0.11(Predicted)
색상: 갈색을 띤 노란색
BRN: 7371914 · 7371914
InChI: InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
InChIKey: UHDDEIOYXFXNNJ-UHFFFAOYSA-N
SMILES: B(C1=CC(F)=C(F)C(F)=C1)(O)O

화학적 성질

Tan powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (93.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 116 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 11-10-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/4820

Hazard Classes and CategoriesAcute Tox. 4 (93.1%)

안전 데이터

wgk: 3
ridadr: 3077
HS 번호: 29163990
risk_code: 51/53-36-22-36/37/38
hazard_code: N-Xn,Xi
safety_code: 61-26-37/39-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

개요3,4,5-Trifluorophenylboronic acid is an arylboronic acid compound used in organic synthesis and as a reaction reagent. It can be used as a catalyst to catalyse the direct amidation of amino acid derivatives and the direct polycondensation of carboxylic acids and amines; it can also be used in the formation of new 1:1 co-crystals with urea C6H4BF3O2-CH4N2O components.

용도Intermediates of Liquid Crystals