3-클로로-4-메톡시페닐붕소산

3-Chloro-4-methoxybenzeneboronic acid

HCID 3247522CAS 175883-60-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(B(O)O)cc1Cl
InChIKey: VUTJHOWRPUPHIG-UHFFFAOYSA-N
분자식: C7H8BClO3
평균 분자량: 186.4 g/mol
단동위원소 질량: 186.0255022

이름 및 식별자

우선 이름: 3-Chloro-4-methoxybenzeneboronic acid
IUPAC: (3-chloro-4-methoxyphenyl)boronic acid
현지명: 3-클로로-4-메톡시페닐붕소산
영어명: 3-Chloro-4-methoxyphenylboronic acid
분자식: C7H8BClO3
분자량: 186.4

이름 및 동의어

3-Chloro-4-methoxybenzeneboronic acidRefChem:500012691-927-53-Chloro-4-methoxyphenylboronic acid175883-60-0(3-chloro-4-methoxyphenyl)boronic acidMFCD04039888Boronic acid, B-(3-chloro-4-methoxyphenyl)-(3-Chloro-4-methoxyphenyl)boronicacidBP-12143DS-15925SY008479

이름 더 보기

3-클로로-4-메톡시페닐붕소산AKOS BRN-06534-Borono-2-chloroanisole(3-chloro-4-Methoxyphenyl)boranediolB-(3-Chloro-4-methoxyphenyl)boronic acid(3-Chloro-4-methoxyphenyl)boronic acid - [C2212]3-Chloro-4-methoxyphenylboronic Acid (contains varying amounts of Anhydride)

[3-chloro-4-(methyloxy)phenyl]boronic acidZ381541100Boronic acid, (3-chloro-4-methoxyphenyl)-AKOS BRN-0653;3-CHLORO-4-METHOXYPHENYLBORONIC ACID;3-CHLORO-4-METHOXYBENZENEBORONIC ACID;B-(3-Chloro-4-methoxyphenyl)boronic acid;4-Borono-2-chloroanisole;(3-chloro-4-Methoxyphenyl)boranediol(3-chloro-4-methoxy-phenyl)boronic AcidFT-0649272SCHEMBL9812DTXSID90390609

데이터베이스 식별자

CAS: 175883-60-0
PubChem CID: 3247522
DTXSID: DTXSID90390609
EC Number: 691-927-5
Nikkaji: J1.642.889B

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 145

물리화학적 성질

녹는점: 238 · 238-242 °C (lit.)
끓는 점: 344.8 · 344.8±52.0 °C(Predicted)
밀도: 1.32 · 1.32
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 7.93 · 7.93±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C7H8BClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
InChIKey: VUTJHOWRPUPHIG-UHFFFAOYSA-N
SMILES: COc1ccc(cc1Cl)B(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.