2-플루오로-6-메톡시페닐보론산

(2-Fluoro-6-methoxyphenyl)boronic acid

HCID 3294524

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 78495-63-3
표준 SMILES: COc1cccc(F)c1B(O)O
InChIKey: XOVMDVZAWWQSDC-UHFFFAOYSA-N
분자식: C7H8BFO3
평균 분자량: 169.95 g/mol
단동위원소 질량: 170.05505274

이름 및 식별자

우선 이름: (2-Fluoro-6-methoxyphenyl)boronic acid
IUPAC: (2-fluoro-6-methoxyphenyl)boronic acid
현지명: 2-플루오로-6-메톡시페닐보론산
영어명: 2-Fluoro-6-methoxyphenylboronic acid
분자식: C7H8BFO3
분자량: 169.95

이름 및 동의어

(2-fluoro-6-methoxyphenyl)boronic acidRefChem:395858676-844-42-Fluoro-6-methoxyphenylboronic acid78495-63-32-fluoro-6-methoxybenzeneboronic acidMFCD021794836-FLUORO-2-METHOXYPHENYLBORONIC ACIDAGF9KE4GA6B-(2-Fluoro-6-methoxyphenyl)boronic acidBORONIC ACID, B-(2-FLUORO-6-METHOXYPHENYL)-2-Fluoro-6-methoxy-phenylboronic acid

이름 더 보기

2-플루오로-6-메톡시페닐보론산AKOS BRN-04242-Fluoro-6-methoxyphuoro-6-methoxyphenyL2-Borono-3-fluoroanisoleFluoro-6-Methoxyphenylboronic3-Fluoroanisole-2-boronic acid2-Fluoro-6-Methoxyphenylboroni2-Fluoro-6-methoxyphenylboronicaci

AKOS004119219(2-Fluoro-6-methyloxyphenyl)boronic acidAC-24785HY-59289Boronic acid, (2-fluoro-6-methoxyphenyl)EN300-207214(+/-)-[2-fluoro-6-(methyloxy)phenyl]boronic acidZ1255416081

데이터베이스 식별자

CAS: 78495-63-3
PubChem CID: 3294524
DTXSID: DTXSID80391160
UNII: AGF9KE4GA6
EC Number: 676-844-4
Nikkaji: J3.395.560J

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 145

물리화학적 성질

녹는점: 120 · 120-125 °C (lit.)
끓는 점: 303.1 · 303.1±52.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 8.35 · 8.35±0.58(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,10-11H,1H3
InChIKey: XOVMDVZAWWQSDC-UHFFFAOYSA-N
SMILES: B(C1=C(OC)C=CC=C1F)(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (22.2%): 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

안전 데이터

wgk: 3
HS 번호: 2931900090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Fluoro-6-methoxyphenylboronic Acid is a boronic acid derivative known for its pharmacological activity and utility as intermediates in the synthesis of novel non-boron containing compounds, and potential bacterial mutagens.