4-Isopropoxybenzeneboronic acid

HCID 3698726

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 153624-46-5
표준 SMILES: CC(C)Oc1ccc(B(O)O)cc1
InChIKey: CJUHQADBFQRIMC-UHFFFAOYSA-N
분자식: C9H13BO3
평균 분자량: 180.01 g/mol
단동위원소 질량: 180.09577468

이름 및 식별자

우선 이름: 4-Isopropoxybenzeneboronic acid
IUPAC: (4-propan-2-yloxyphenyl)boronic acid
영어명: 4-Isopropoxylphenylboronic acid
분자식: C9H13BO3
분자량: 180.01

이름 및 동의어

4-Isopropoxybenzeneboronic acidRefChem:524316639-275-24-Isopropoxyphenylboronic acid153624-46-54-isopropoxylphenylboronic acid(4-isopropoxyphenyl)boronic acid(4-propan-2-yloxyphenyl)boronic Acid4-iso-Propoxyphenylboronic acid[4-(propan-2-yloxy)phenyl]boronic acidMFCD03427051BORONIC ACID, [4-(1-METHYLETHOXY)PHENYL]-

이름 더 보기

FS000901AKOS BRN-0675542474_ALDRICHCHEMBRDG-BB 40097334-Isopropoxyphenylboronic1-Borono-4-isopropoxybenzene4-Isopropoxyphenylboronic aci4-IsopropoxylphenylboronicaciP-ISOPROPOXYPHENYLBORONIC ACID

4-(1-METHYLETHOXY)PHENYLBORONIC ACID4-(isopropoxy)phenylboronic acid4-(1-methylethoxyl)phenylboronic acidCS-W007585HY-W007585AC-24816[4-(1-Methylethoxy)phenyl]-boronic Acid; (4-Isopropyloxyphenyl)boronic Acid; 4-Isopropoxybenzeneboronic Acid; 4-Isopropoxyphenylboronic Acid; [4-(1-Methylethoxy)phenyl]boronic Acid4-ISOPROPYLOXYPHENYLBORONIC ACID

데이터베이스 식별자

CAS: 153624-46-5
PubChem CID: 3698726
DTXSID: DTXSID60395202
EC Number: 639-275-2
Nikkaji: J2.152.806D

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 142

물리화학적 성질

녹는점: 150 · 150-154°C
끓는 점: 321.9 · 321.9±44.0 °C(Predicted)
밀도: 1.1 · 1.10±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 8.78 · 8.78±0.17(Predicted)
물리적 상태: 가루
색상: 흰색에서 회백색 또는 연한 황갈색
InChI: 1S/C9H13BO3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKey: CJUHQADBFQRIMC-UHFFFAOYSA-N
SMILES: CC(C)Oc1ccc(cc1)B(O)O

화학적 성질

White to off-white or light tan powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

안전 데이터

wgk: 3
HS 번호: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36-24/25
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reactant for:• ;Microwave-mediated click-chemistry synthesis of glyco-porphyrin derivatives with in vitro photo-cytotoxicity for application in photodynamic therapy1• ;Palladium-catalyzed oxidative cross-coupling reactions2• ;Ruthenium-catalyzed hydrogenation reactions3• ;Stereoselective rhodium-catalyzed arylation4• ;Palladium acetate catalyzed C-glycosidation5

일반 설명Contains varying amounts of anhydride