(4-(Methylsulfinyl)phenyl)boronic acid

HCID 2773531CAS 166386-48-7

기본 정보

표준 SMILES: CS(=O)c1ccc(B(O)O)cc1
InChIKey: YOTGALZTDVXUKZ-UHFFFAOYSA-N
분자식: C7H9BO3S
평균 분자량: 184.03 g/mol
단동위원소 질량: 184.0365455

이름 및 식별자

우선 이름: (4-(Methylsulfinyl)phenyl)boronic acid
IUPAC: (4-methylsulfinylphenyl)boronic acid
영어명: 4-(Methanesulfinyl)benzeneboronic acid
분자식: C7H9BO3S
분자량: 184.02

이름 및 동의어

166386-48-7(4-(Methylsulfinyl)phenyl)boronic acid4-(Methanesulfinyl)benzeneboronic acid(4-methylsulfinylphenyl)boronic Acid4-(methylsulfinyl)phenylboronic acid(4-methanesulfinylphenyl)boronic acid4-(Methylsulfinylphenyl)boronic acidMFCD020930714-Methylsulfinylphenylboronic acidBoronic acid, B-[4-(methylsulfinyl)phenyl]-4-(Methylsulphinyl)benzeneboronic acidBoronic acid, [4-(methylsulfinyl)phenyl]-

이름 더 보기

AKOS BRN-03264-Boronophenylmethylsulfoxide4-Methylsufinylphenylboronic acid4-METHANESULPHINYLPHENYLBORONIC ACID4-(METHYLSULPHINYL)PHENYLBORONIC ACID4-(Methanesulfinyl)phenylboronic acid4-(METHANESULPHINYL)BENZENEBORONIC ACID

(4-methanesulfinylpSCHEMBL387447DTXSID60378530YOTGALZTDVXUKZ-UHFFFAOYSA-N4-Methylsulfinylbenzene boronic acid(4-(Methylsulfinyl)phenyl)boronicacid4-(methylsulfinyl)phenyl boronic acid4-Methylsulfinyl benzene boronic acid

데이터베이스 식별자

CAS: 166386-48-7
PubChem CID: 2773531
DTXSID: DTXSID60378530
EC Number: 681-350-7
Nikkaji: J2.965.444A

물성

구조 계산 물성

극성 표면적: 76.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 166

물리화학적 성질

녹는점: 178 · 178-180°C
끓는 점: 416.8 · 416.8±47.0 °C(Predicted)
밀도: 1.37 · 1.37±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 7.72 · 7.72±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.