4-Carboxy-3-fluorophenylboronic acid

HCID 2763201CAS 120153-08-4

기본 정보

표준 SMILES: O=C(O)c1ccc(B(O)O)cc1F
InChIKey: CZDWJVSOQOMYGC-UHFFFAOYSA-N
분자식: C7H6BFO4
평균 분자량: 183.93 g/mol
단동위원소 질량: 184.03431729

이름 및 식별자

우선 이름: 4-Carboxy-3-fluorophenylboronic acid
IUPAC: 4-borono-2-fluorobenzoic acid
영어명: 4-Carboxy-3-fluorophenylboronic acid
분자식: C7H6BFO4
분자량: 183.93

이름 및 동의어

4-Carboxy-3-fluorophenylboronic acidDTXSID90376807RefChem:98269DTXCID50327835120153-08-44-borono-2-fluorobenzoic acidBENZOIC ACID, 4-BORONO-2-FLUORO-4-carboxy-3-fluorobenzeneboronic acid4-(dihydroxyboranyl)-2-fluorobenzoic acidMFCD01114671UNII-MT2PH75ZYWMT2PH75ZYW

이름 더 보기

3-Carboxy-4-fluorophenylboronic acid3-FLUORO-4-CARBOXYPHENYLBORONIC ACIDAKOS BRN-05463-Carboxy-4-fluoroph5-Borono-2-fluorobenzoic acid4-Carboxy-3-FluorophenylboroniBenzoic acid,4-borono-2-fluoro-4-Fluoro-3-carboxyphenylboronic acid

4-(Dihydroxyboryl)-2-fluorobenzoic acidPS-9412Z1171974293(4-carboxy-3-fluorophenyl)boronic acid(4-carboxy4-Carboxy-3-fluorophenylboronicacid4-borono-2-fluorobenzoicacidSCHEMBL362047

데이터베이스 식별자

CAS: 120153-08-4
PubChem CID: 2763201
DTXSID: DTXSID90376807
UNII: MT2PH75ZYW
EC Number: 675-639-7
Nikkaji: J3.070.403G

물성

구조 계산 물성

극성 표면적: 77.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 199

물리화학적 성질

녹는점: 236 · 236-240°C
끓는 점: 399.5 · 399.5±52.0 °C(Predicted)
밀도: 1.49 · 1.49±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
물리적 상태: 고체
산도 계수 (pKa): 3.15 · 3.15±0.10(Predicted)
색상: 하얀색
수용성: 물에 용해됩니다.

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 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.