CAS 851335-07-4 4-(Dihydroxyboranyl)-3-fluorobenzoic acid (HCID 23134177)

기본 정보

CAS: 851335-07-4
표준 SMILES: O=C(O)c1ccc(B(O)O)c(F)c1
InChIKey: TVNVDRMGOOLVOX-UHFFFAOYSA-N
분자식: C7H6BFO4
평균 분자량: 183.93 g/mol
단동위원소 질량: 184.03431729

이름 및 식별자

우선 이름: 4-(Dihydroxyboranyl)-3-fluorobenzoic acid
IUPAC: 4-borono-3-fluorobenzoic acid
영어명: 4-Carboxy-2-fluorobenzeneboronic acid
분자식: C7H6BFO4
분자량: 183.93

이름 및 동의어

4-(dihydroxyboranyl)-3-fluorobenzoic acidRefChem:515901690-425-3851335-07-44-borono-3-fluorobenzoic acid4-CARBOXY-2-FLUOROPHENYLBORONIC ACID4-Carboxy-2-fluorobenzeneboronic acidMFCD08458473Benzoic acid, 4-borono-3-fluoro-4-Borono-3-fluoro-benzoic acid851135-07-44-borono-3-fluorobenzoicacid

이름 더 보기

4-Borono-3-fL4-Carboxy-2-fluorobenzeneboronicBenzoic acid,4-borono-3-fluoro- (9CI)4-Carboxyl-2-Fluorophenylboronic acid,4-(Dihydroxyboryl)-3-fluorobenzoic acid4-Carboxy-2-fluorobenzeneboronicacid98%4-Carboxy-2-fluorobenzeneboronic acid 98%

4-carboxy-2-fluorobezeneboronic acidAKOS006346736DS-14710EN300-105025Z11719742944-Carboxy-2-fluorophenylboronic Acid (contains varying amounts of Anhydride)FT-0653339SCHEMBL1289685

데이터베이스 식별자

CAS: 851335-07-4
PubChem CID: 23134177
DTXSID: DTXSID50630896
EC Number: 690-425-3
Nikkaji: J2.934.630E

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

끓는 점: 402.6 · 402.6±55.0 °C(Predicted)
밀도: 1.49 · 1.49±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.74 · 3.74±0.10(Predicted)
색상: 흰색에서 거의 흰색

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.