4-플루오로-5-이소프로필-2-메톡시페닐보론산

(4-Fluoro-5-isopropyl-2-methoxyphenyl)boronic acid

HCID 53363739

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 875446-29-0
표준 SMILES: COc1cc(F)c(C(C)C)cc1B(O)O
InChIKey: HMRRCUXJGOSJJA-UHFFFAOYSA-N
분자식: C10H14BFO3
평균 분자량: 212.03 g/mol
단동위원소 질량: 212.10200293

이름 및 식별자

우선 이름: (4-Fluoro-5-isopropyl-2-methoxyphenyl)boronic acid
IUPAC: (4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acid
현지명: 4-플루오로-5-이소프로필-2-메톡시페닐보론산
영어명: 4-fluoro-5-isopropyl-2-methoxyphenylboronic acid
분자식: C10H14BFO3
분자량: 212.03

이름 및 동의어

(4-Fluoro-5-isopropyl-2-methoxyphenyl)boronic acid[4-Fluoro-5-isopropyl-2-methoxyphenyl]boronic acidRefChem:402840810-448-6875446-29-04-fluoro-5-isopropyl-2-methoxyphenylboronic acid[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acidMFCD16294183(4-fluoro-2-methoxy-5-propan-2-ylphenyl)boronic acidSCHEMBL135122Boronic acid, [4-fluoro-2-methoxy-5-(1-methylethyl)phenyl]-DTXSID90693642

이름 더 보기

4-플루오로-5-이소프로필-2-메톡시페닐보론산EOS-61124Anacetrapib Intermediate 6(4-Fluoro-5-isopropyl-2-Methoxyphenyl)boronic ac4-Fluoro-5-isopropyl-2-methoxybenzeneboronic Acid[4-Fluoro-2-methoxy-5-(1-methylethyl)phenyl] boronic acidB-[4-Fluoro-2-methoxy-5-(1-methylethyl)phenyl]boronic acid

GS-6333AC-27373SY012631(4-Fluoro-5-isopropyl-2-methoxy-phenyl)boronic acid4-Fluoro-5-isopropyl-2-methoxyphenylboronic Acid (contains varying amounts of Anhydride)(4-FluorBoronic acid, B-[4-fluoro-2-methoxy-5-(1-methylethyl)phenyl]-4-fluoro-5-isopropyl-2-methoxyphenylboronicacid

데이터베이스 식별자

CAS: 875446-29-0
PubChem CID: 53363739
DTXSID: DTXSID90693642
UNII: CD26XTX3G3
EC Number: 810-448-6

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 201

물리화학적 성질

끓는 점: 324 · 324.0±52.0 °C(Predicted)
밀도: 1.15 · 1.15±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 8.69 · 8.69±0.58(Predicted)
InChI: InChI=1S/C10H14BFO3/c1-6(2)7-4-8(11(13)14)10(15-3)5-9(7)12/h4-6,13-14H,1-3H3
InChIKey: HMRRCUXJGOSJJA-UHFFFAOYSA-N
SMILES: B(C1=CC(C(C)C)=C(F)C=C1OC)(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.