1H-Indazole-4-boronic acid

HCID 44118310

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1023595-17-6
표준 SMILES: OB(O)c1cccc2[nH]ncc12
InChIKey: BGZZJZIZRARGGZ-UHFFFAOYSA-N
분자식: C7H7BN2O2
평균 분자량: 161.96 g/mol
단동위원소 질량: 162.0600576

이름 및 식별자

우선 이름: 1H-Indazole-4-boronic acid
IUPAC: 1H-indazol-4-ylboronic acid
영어명: Indazole-4-boronic acid, hydrochloride
분자식: C7H7BN2O2
분자량: 161.95

이름 및 동의어

1H-Indazole-4-boronic acidRefChem:438538687-280-31023595-17-6(1H-Indazol-4-yl)boronic acid1H-indazol-4-ylboronic acidIndazole-4-boronic acid1H-INDAZOL-4-YL-4-BORONIC ACIDMFCD09878901BORONIC ACID, B-1H-INDAZOL-4-YL-1H-Indazole-4-boronic acid;1H-indazole-4-boronic acid1H-Indazol-4-boronic acid

이름 더 보기

4-Borono-1H-indazoleIndazole-4-boronicaci1H-indazole-4-boronic aci...B-1H-Indazol-4-ylboronic acid1H-indazol-4-yl-4-ylboronic acid

SCHEMBL87679(1H-Indazol-4-yl)boronicacidSCHEMBL29370496DTXSID50656834BGZZJZIZRARGGZ-UHFFFAOYSA-NCS-D0846AKOS005258550HM-0021

데이터베이스 식별자

CAS: 1023595-17-6
PubChem CID: 44118310
DTXSID: DTXSID50656834
EC Number: 687-280-3

물성

구조 계산 물성

극성 표면적: 69.1 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 173 · 173-177°C
끓는 점: 457 · 457.0±37.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 결정성 분말
산도 계수 (pKa): 7.92 · 7.92±0.30(Predicted)
색상: 흰색에서 황갈색까지
InChI: 1S/C7H7BN2O2.ClH/c11-8(12)6-2-1-3-7-5(6)4-9-10-7;/h1-4,11-12H,(H,9,10);1H
InChIKey: PAILGUQNESDYLX-UHFFFAOYSA-N
SMILES: Cl.OB(O)c1cccc2[nH]ncc12

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): 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 45 reports by companies from 8 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 26-36-36/37/39-22
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Reactant for:Preparation of trisubstituted pyrimidines as phosphatidylinositol 3-kinase inhibitorsPreparation of bisphosphonate inhibitors of human farnesyl pyrophosphate synthase

일반 설명May contain varying amounts of anhydride