1-벤질-1H-피라졸-4-보론산피나콜에스테르

1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

HCID 2734771

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 761446-45-1
표준 SMILES: CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C
InChIKey: ZVPORPUUZXIPEF-UHFFFAOYSA-N
분자식: C16H21BN2O2
평균 분자량: 284.2 g/mol
단동위원소 질량: 284.16960831

이름 및 식별자

우선 이름: 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
현지명: 1-벤질-1H-피라졸-4-보론산피나콜에스테르
영어명: 1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester
분자식: C16H21BN2O2
분자량: 284.16

이름 및 동의어

761446-45-11-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID803704951-benzyl-1h-pyrazole-4-boronic acid, pinacol esterRefChem:429907DTXCID50321530671-685-71-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazoleMFCD037892521-Benzylpyrazole-4-boronic acid pinacol ester

이름 더 보기

1-벤질-1H-피라졸-4-보론산피나콜에스테르1-Benzyl-1H-pyrazole-4-boronic acid pinacol1-BENZYL- 4-PYRAZOLEBORONIC ACID PINACOL ESTER1-Benzyl-1H-pyrazole-4-boronic acid picol ester1-BENZYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER, 95%1-Benzyl-1H-pyrazol-4-ylboronic acid, pinacol ester

1-benzyl-4-1h-pyrazoleboronic acid, pinacol ester1-BENZYL-4-PYRAZOLEBORONIC ACID PINACOL ESTERSCHEMBL988141-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleAKOS015950592AB16116SY006076Z1741960567

데이터베이스 식별자

CAS: 761446-45-1
PubChem CID: 2734771
DTXSID: DTXSID80370495
EC Number: 671-685-7
Nikkaji: J3.652.743I

물성

구조 계산 물성

극성 표면적: 36.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 21
형식 전하: 0
복잡도: 353

물리화학적 성질

녹는점: 86 · 86-90 °C(lit.)
끓는 점: 427.9 · 427.9±28.0 °C(Predicted)
밀도: 1.07 · 1.07±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 1.85 · 1.85±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 노란색으로
수용성: 불용성
InChI: 1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChIKey: ZVPORPUUZXIPEF-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2cnn(Cc3ccccc3)c2

화학적 성질

off-white to light yellow crystals or

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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

안전 데이터

wgk: 3
tsca: No
HS 번호: 29331990
risk_code: 36/37/38-23-22
hazard_code: Xi
safety_code: 22-24/25-37/39-26-36/37/38
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도1-Benzylpyrazole-4-boronic acid pinacol ester can be used:As a model compound in the study of the stability of boronate esters in different alcohols using the LCMS technique.As a substrate in the study of palladium-catalyzed methylation of heteroaryl boronate esters using iodomethane.As a substrate in the preparation of bromodifluoromethylthiolated arenes, applicable in the radiosynthesis of [18F]ArylSCF3 compounds.