1-벤질-1H-피라졸-4-보론산

1-Benzyl-1H-pyrazole-4-boronic acid

HCID 3352881CAS 852362-22-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: OB(O)c1cnn(Cc2ccccc2)c1
InChIKey: JXNAIAOHYPDQQC-UHFFFAOYSA-N
분자식: C10H11BN2O2
평균 분자량: 202.02 g/mol
단동위원소 질량: 202.0913578

이름 및 식별자

우선 이름: 1-Benzyl-1H-pyrazole-4-boronic acid
IUPAC: (1-benzylpyrazol-4-yl)boronic acid
현지명: 1-벤질-1H-피라졸-4-보론산
영어명: 1-Benzyl-1H-pyrazole-4-boronic acid
분자식: C10H11BN2O2
분자량: 202.02

이름 및 동의어

852362-22-21-Benzyl-1H-pyrazole-4-boronic acidDTXSID30391716RefChem:227918DTXCID40342577695-016-3(1-Benzyl-1H-pyrazol-4-yl)boronic acid(1-benzylpyrazol-4-yl)boronic AcidMFCD040387601-benzylpyrazole-4-boronic acidBoronic acid, [1-(phenylmethyl)-1H-pyrazol-4-yl]-AKOS004116327

이름 더 보기

1-벤질-1H-피라졸-4-보론산1H-Pyrazole-benzyl-4-boronic acid1-BENZYL-4-1H-PYRAZOLEBORONIC ACID1-Benzyl-1H-pyrazol-4-boronic acid1H-PYRAZOLE-1-BENZYL-4-BORONIC ACID1-BENZYL-1H-PYRAZOL-4-YLBORONIC ACID[4-(1-pyrazolylmethyl)phenyl]boronic acid

AB17200BS-2021NCGC00249527-01CS-0046117D70990EN300-212556akos brn-0254AMY1022

데이터베이스 식별자

CAS: 852362-22-2
PubChem CID: 3352881
DTXSID: DTXSID30391716
ChEBI: CHEBI:188912
EC Number: 677-064-7、695-016-3
Nikkaji: J2.292.214I

물성

구조 계산 물성

극성 표면적: 58.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 198

물리화학적 성질

녹는점: 76 · 76-81℃
끓는 점: 438.4 · 438.4±47.0 °C(Predicted)
밀도: 1.17 · 1.17
저장 조건: 2 · 2-8°C
물리적 상태: 분말 또는 결정
산도 계수 (pKa): 7.73 · 7.73±0.10(Predicted)
InChI: 1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
InChIKey: JXNAIAOHYPDQQC-UHFFFAOYSA-N
SMILES: OB(O)c1cnn(Cc2ccccc2)c1

안전 및 규제

GHS 분류

GHS Classification · 6건

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.