2-메틸-4-시아노페닐붕소산

(4-Cyano-2-methyl-phenyl)boronic acid

HCID 16218401

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 313546-18-8
표준 SMILES: Cc1cc(C#N)ccc1B(O)O
InChIKey: RGCVYEOTYJCNOS-UHFFFAOYSA-N
분자식: C8H8BNO2
평균 분자량: 160.97 g/mol
단동위원소 질량: 161.0648089

이름 및 식별자

우선 이름: (4-Cyano-2-methyl-phenyl)boronic acid
IUPAC: (4-cyano-2-methylphenyl)boronic acid
현지명: 2-메틸-4-시아노페닐붕소산
영어명: 2-METHYL-4-CYANOPHENYLBORONIC ACID
분자식: C8H8BNO2
분자량: 160.97

이름 및 동의어

(4-Cyano-2-methyl-phenyl)boronic acidRefChem:402714815-609-4313546-18-8(4-Cyano-2-methylphenyl)boronic acid2-Methyl-4-cyanophenylboronic acid4-CYANO-2-METHYLPHENYLBORONIC ACIDMFCD09750473Boronic acid, (4-cyano-2-methylphenyl)-dimethylazelate(4-Cyano-2-methylphenyl)boronicacid(4-Cyano-2-methylphenyl)boron

이름 더 보기

2-메틸-4-시아노페닐붕소산B-(4-Cyano-2-methylphenyl)boronic acid2-Methyl-4-cyanophenylboronic acid >=95%Boronic acid, B-(4-cyano-2-methylphenyl)-2-Methyl-4-cyanophenylboronic acid(contains varying amounts of Anhydride)

SCHEMBL1277292SCHEMBL29954967DTXSID10584927RGCVYEOTYJCNOS-UHFFFAOYSA-NAKOS015842345AB51409AS-55569SY029512

데이터베이스 식별자

CAS: 313546-18-8
PubChem CID: 16218401
DTXSID: DTXSID10584927
EC Number: 815-609-4

물성

구조 계산 물성

극성 표면적: 64.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 198

물리화학적 성질

녹는점: 287 · 287-305 °C
끓는 점: 376.1 · 376.1±52.0 °C(Predicted)
밀도: 1.2 · 1.20±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: solid
산도 계수 (pKa): 7.46 · 7.46±0.58(Predicted)
InChI: 1S/C8H8BNO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,11-12H,1H3
InChIKey: RGCVYEOTYJCNOS-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1B(O)O)C#N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2931900090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Reactant involved in:Reactions with (cyanomethylphenyl)boronic acidSynthesis of oligo-boronic acid receptors with improved structural and electronic propertiesSyntesis of aminoalkoxybiphenylnitriles for use as histamine-3 receptor ligands

일반 설명May contain varying amounts of anhydride.