4-클로로-2-플루오로-3-메톡시페닐보론산

4-Chloro-2-fluoro-3-methoxyphenylboronic acid

HCID 44129706CAS 944129-07-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1c(Cl)ccc(B(O)O)c1F
InChIKey: GDJCQSNQOHRAGY-UHFFFAOYSA-N
분자식: C7H7BClFO3
평균 분자량: 204.39 g/mol
단동위원소 질량: 204.01608038

이름 및 식별자

우선 이름: 4-Chloro-2-fluoro-3-methoxyphenylboronic acid
IUPAC: (4-chloro-2-fluoro-3-methoxyphenyl)boronic acid
현지명: 4-클로로-2-플루오로-3-메톡시페닐보론산
영어명: 4-Chloro-2-fluoro-3-methoxyphenylboronic acid
분자식: C7H7BClFO3
분자량: 204.39

이름 및 동의어

4-CHLORO-2-FLUORO-3-METHOXYPHENYLBORONIC ACIDEC 696-001-4RefChem:521050696-001-4944129-07-1(4-Chloro-2-fluoro-3-methoxyphenyl)boronic acidMFCD170157424-Chloro-2-fluoro-3-methoxyphenyl boronic acid(4-Chloro-2-fluoro-3-methoxyphenyl)boronicacid(4-chloro-2-fluoro-3-methoxy-phenyl)boronic acid(4-chloro-2-fluoro-3-methoxyphenyl)-boronic acidSCHEMBL718784

이름 더 보기

4-클로로-2-플루오로-3-메톡시페닐보론산Arylex Impurity 1B-(4-Chloro-2-fluoro-3-4-Chloro-2-fluoro-3-methoxyB-(4-Chloro-2-fluoro-3-methoxyphenyl)boronic acidBoronic acid, B-(4-chloro-2-fluoro-3-methoxyphenyl)-(4-Chloro-2-fluoro-3-methoxyphenyl)boronic acid - [C89778]4-Chloro-2-fluoro-3-methoxyphenylboronic acid(contains varying amounts of Anhydride)

SCHEMBL29951760DTXSID20657510GDJCQSNQOHRAGY-UHFFFAOYSA-NSTR11013AKOS015850507SY239839DB-357976(4-chloro-2-fluoro-3-methoxyphenyl)-boroni

데이터베이스 식별자

CAS: 944129-07-1
PubChem CID: 44129706
DTXSID: DTXSID20657510
EC Number: 696-001-4

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: 13
형식 전하: 0
복잡도: 172

물리화학적 성질

끓는 점: 342.7 · 342.7±52.0 °C(Predicted)
밀도: 1.4 · 1.40±0.1 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 에 용해됨디클로로메탄;
산도 계수 (pKa): 7.71 · 7.71±0.58(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C7H7BClFO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3
InChIKey: GDJCQSNQOHRAGY-UHFFFAOYSA-N
SMILES: B(C1=CC=C(Cl)C(OC)=C1F)(O)O

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H319 (98.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: No longer Valid Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/8067

Hazard Classes and CategoriesEye Irrit. 2A (98.3%)

안전 데이터

HS 번호: 2931900090

화학 및 산업

응용 분야

용도4-Chloro-2-fluoro-3-methoxyphenylboronic Acid is an intermediate in the synthesis of Arylex (A794890), which exhibits potent dicot weed control; Herbicide.