Isoquinoline-5-boronic acid

HCID 599474

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 371766-08-4
표준 SMILES: OB(O)c1cccc2cnccc12
InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N
분자식: C9H8BNO2
평균 분자량: 172.98 g/mol
단동위원소 질량: 173.0648087

이름 및 식별자

우선 이름: Isoquinoline-5-boronic acid
IUPAC: isoquinolin-5-ylboronic acid
영어명: Isoquinoline-5-boronic acid
분자식: C9H8BNO2
분자량: 172.98

이름 및 동의어

371766-08-4Isoquinoline-5-boronic acidDTXSID90344783RefChem:792313DTXCID00295858640-196-0isoquinolin-5-ylboronic acid5-Isoquinolineboronic acidMFCD03839356Boronic acid, 5-isoquinolinyl-5-Isoquinolinylboronic acid(isoquinolin-5-yl)boronic acid

이름 더 보기

5-IQBAAKOS BRN-0458CHEMBRDG-BB 4002849RARECHEM AK VD 00265-Boronoisoquinoline

isoquinolin-5-yl-5-boronic acid5-isoquinolylboronic acidisoquinolin-5-boronic acidCS-W005054AC-3138SY034800Isoquinoline-5-boric acid5-Iso

데이터베이스 식별자

CAS: 371766-08-4
PubChem CID: 599474
DTXSID: DTXSID90344783
EC Number: 640-196-0
Nikkaji: J3.061.408I

물성

구조 계산 물성

극성 표면적: 53.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 177

물리화학적 성질

녹는점: 204 · 204-206
끓는 점: 419.1 · 419.1±37.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
물리적 상태: 고체
산도 계수 (pKa): 7.7 · 7.70±0.30(Predicted)
색상: Off white to light yellow
InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N

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 (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 6 reports by companies from 2 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.