2-메톡시-4-(트리플루오로메틸)-페닐붕소산

(2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid

HCID 24901776CAS 312936-89-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(C(F)(F)F)ccc1B(O)O
InChIKey: UCNRYDKUBYQIOW-UHFFFAOYSA-N
분자식: C8H8BF3O3
평균 분자량: 219.96 g/mol
단동위원소 질량: 220.05185918

이름 및 식별자

우선 이름: (2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid
IUPAC: [2-methoxy-4-(trifluoromethyl)phenyl]boronic acid
현지명: 2-메톡시-4-(트리플루오로메틸)-페닐붕소산
영어명: 2-METHOXY-4-(TRIFLUOROMETHYL)-PHENYLBORONIC ACID
분자식: C8H8BF3O3
분자량: 219.95

이름 및 동의어

312936-89-3(2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid[2-methoxy-4-(trifluoromethyl)phenyl]boronic acidDTXSID50647883RefChem:206105DTXCID40598633875-443-32-methoxy-4-(trifluoromethyl)phenylboronic acid2-Methoxy-4-(trifluoromethyl)-phenylboronic acid2-methoxy-4-trifluoromethylphenylboronic acidMFCD03428511Boronic acid, [2-methoxy-4-(trifluoromethyl)phenyl]-

이름 더 보기

2-메톡시-4-(트리플루오로메틸)-페닐붕소산2-METHOXY-4-(TRIFLUOROMETHYL)BENZENEBORONIC ACID2-Methoxy-4-(trifluoromethyl)phenylboronic acid, >=97%Boronic acid, B-[2-methoxy-4-(trifluoromethyl)phenyl]-2-Methoxy-4-(trifluoromethyl)benzeneboronic acid（contains varying amounts of Anhydride）

SCHEMBL2463852AKOS015851739DS-17530[2-methoxy-4SCHEMBL29954889CS-B0784SBB095863AB15417

데이터베이스 식별자

CAS: 312936-89-3
PubChem CID: 24901776
DTXSID: DTXSID50647883
EC Number: 875-443-3

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: 15
형식 전하: 0
복잡도: 210

물리화학적 성질

끓는 점: 309.9 · 309.9±52.0 °C(Predicted)
밀도: 1.36 · 1.36
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 7.84 · 7.84±0.58(Predicted)
InChI: InChI=1S/C8H8BF3O3/c1-15-7-4-5(8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
InChIKey: UCNRYDKUBYQIOW-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(F)(F)F)C=C1OC)(O)O

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.