1,4-벤조디옥산-6-보론산

(2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid

HCID 2776178CAS 164014-95-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: OB(O)c1ccc2c(c1)OCCO2
InChIKey: SQDUGGGBJXULJR-UHFFFAOYSA-N
분자식: C8H9BO4
평균 분자량: 179.97 g/mol
단동위원소 질량: 180.0593889

이름 및 식별자

우선 이름: (2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid
IUPAC: 2,3-dihydro-1,4-benzodioxin-6-ylboronic acid
현지명: 1,4-벤조디옥산-6-보론산
영어명: 1,4-Benzodioxane-6-boronic acid
분자식: C8H9BO4
분자량: 179.97

이름 및 동의어

(2,3-dihydro-1,4-benzodioxin-6-yl)boronic acidRefChem:394491625-755-91,4-Benzodioxane-6-boronic acid164014-95-32,3-dihydro-1,4-benzodioxin-6-ylboronic acid(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)boronic acidMFCD01009696Boronic acid, B-(2,3-dihydro-1,4-benzodioxin-6-yl)-BORONIC ACID, (2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-1,4-Benzodioxan-6-boronic acid3,4-(ethylenedioxy)benzeneboronic acid

이름 더 보기

1,4-벤조디옥산-6-보론산2,3-Dihydro-1,4-benzodiox4-Bromo-2,28-diaminopyridine1,4-Benzodioxane-6-boronicaci3,4-(Ethylenedioxy)phenylboronic6-(1,4-Benzodioxanyl)boronic acidBenzo-1,4-dioxane-6-boronic acid,(1,4-BENZODIOXAN-6-YL)BORONIC ACIDBenzo[d][1,3]dioxane-6-boronic acid

1,4-Benzodioxane-6-boronicacid2,3-dihydro-1,4-(benzodioxin-6-yl)boronic acidSCHEMBL121851orb2940004DTXSID00379869SQDUGGGBJXULJR-UHFFFAOYSA-N3,4-ethylenedioxyphenylboronic acidALBB-012243

데이터베이스 식별자

CAS: 164014-95-3
PubChem CID: 2776178
DTXSID: DTXSID00379869
EC Number: 625-755-9
Nikkaji: J1.915.077A

물성

구조 계산 물성

극성 표면적: 58.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 176

물리화학적 성질

녹는점: 187 °C · 187 °C
끓는 점: 361 · 361.0±52.0 °C(Predicted)
밀도: 1.35 · 1.35±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 8.52 · 8.52±0.20(Predicted)
색상: 흰색에서 황백색까지
BRN: 7478648 · 7478648
InChI: InChI=1S/C8H9BO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5,10-11H,3-4H2
InChIKey: SQDUGGGBJXULJR-UHFFFAOYSA-N
SMILES: B(C1=CC=C2OCCOC2=C1)(O)O

화학적 성질

White to light yellow crystal powder

안전 및 규제

안전 데이터

wgk: 3
tsca: No
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant involved in:Addition reactions with 1,8-naphthyridine N-oxidesIodocyclization and palladium-catalyzed coupling reactions for synthesis of pyranoquinolinesSuzuki coupling reactions for synthesis of combretastatin analogsSuzuki-Miyaura coupling reactions for synthesis of aryl-substituted oxabenzindoles and methanobenzindolesPalladium-catalyzed oxyarylation of Heck reaction intermediatesC-H functionalization of quinones