3-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride)

HCID 2734385CAS 179113-90-7

기본 정보

표준 SMILES: OB(O)c1cccc(OC(F)(F)F)c1
InChIKey: UWDFWVLAHRQSKK-UHFFFAOYSA-N
분자식: C7H6BF3O3
평균 분자량: 205.93 g/mol
단동위원소 질량: 206.03620911

이름 및 식별자

우선 이름: 3-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride)
IUPAC: [3-(trifluoromethoxy)phenyl]boronic acid
영어명: 3-Trifluoromethoxyphenylboronic acid
분자식: C7H6BF3O3
분자량: 205.93

이름 및 동의어

3-(Trifluoromethoxy)phenylboronic acid (contains varying amounts of Anhydride)RefChem:496304642-464-2179113-90-73-(Trifluoromethoxy)phenylboronic acid3-Trifluoromethoxyphenylboronic acid(3-(Trifluoromethoxy)phenyl)boronic acid[3-(trifluoromethoxy)phenyl]boronic Acid3-(Trifluoromethoxy)benzeneboronic AcidMFCD01320697Boronic acid, B-[3-(trifluoromethoxy)phenyl]-Boronic acid, [3-(trifluoromethoxy)phenyl]-

이름 더 보기

AKOS BRN-01693-(TrifluoromethoxyRARECHEM AH PB 00673-Trifluoromethoxyph3-(Trifluoromethoxy)Phenylboro3-(Trifluormethoxy)phenylboronic acid3-(trifluoromethoxy)phenyl]boronicaci3-(Trifluoromethoxy)phenylboronic aicdM-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID

3-(trifluoromethoxy)phenyl boronic acidSCHEMBL282613-trifluoromethoxybenzene boronic acidCS-W0153573-(trifluoromethyloxy)phenylboronic acid(3-(trifluoro methoxy)phenyl)boronic acidZ1037570248BCP21459

데이터베이스 식별자

CAS: 179113-90-7
PubChem CID: 2734385
DTXSID: DTXSID40370274
EC Number: 642-464-2
Nikkaji: J1.490.426C

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 186

물리화학적 성질

녹는점: 84 · 84-89 °C (lit.)
끓는 점: 266.6 · 266.6±50.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 7.39 · 7.39±0.10(Predicted)
물리적 상태: 가루와 덩어리
색상: 거의 흰색에서 약간 베이지색
BRN: 7531456 · 7531456
InChI: 1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H
InChIKey: UWDFWVLAHRQSKK-UHFFFAOYSA-N
SMILES: OB(O)c1cccc(OC(F)(F)F)c1

화학적 성질

almost white to slightly beige powder and chunk

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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.