1-메틸-1H-피라졸-4-보론산

1-Methyl-1H-pyrazole-4-boronic acid

HCID 11263501CAS 847818-55-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1cc(B(O)O)cn1
InChIKey: RYGOBSYXIIUFOR-UHFFFAOYSA-N
분자식: C4H7BN2O2
평균 분자량: 125.92 g/mol
단동위원소 질량: 126.06005786

이름 및 식별자

우선 이름: 1-Methyl-1H-pyrazole-4-boronic acid
IUPAC: (1-methylpyrazol-4-yl)boronic acid
현지명: 1-메틸-1H-피라졸-4-보론산
영어명: 1-Methyl-1H-pyrazole-4-boronic acid
분자식: C4H7BN2O2
분자량: 125.92

이름 및 동의어

847818-55-71-Methyl-1H-pyrazole-4-boronic acid(1-Methyl-1H-pyrazol-4-yl)boronic acidDTXSID70460410RefChem:433889DTXCID10411229690-821-61-Methylpyrazole-4-boronic acid(1-methylpyrazol-4-yl)boronic Acid1-methyl-1H-pyrazol-4-ylboronic acidMFCD09414709N-methylpyrazole-4-boronic acid

이름 더 보기

1-메틸-1H-피라졸-4-보론산e-4-boronic Acid4-Borono-1-methyl-1H-pyrazole1-Methylpyrazole-4-boric acid(1-methyl-1H-pyrazol-4-yl)boro1-Methyl-4-pyrazoleboronic Acid1-Methylpyrazole-1H-4-boronic acid(1-Methyl-4-pyrazolyl)boronic acid

1-methyl-pyrazole-4-boronic acidN-methyl-pyrazole-4-boronic acid1-methyl-pyrazol-4-yl-boronic acidAB50582AC-6995F0001-21411-methyl-1H-pyrazol-4-yl-4-boronic acidBoronic acid, (1-methyl-1H-pyrazol-4-yl)-

데이터베이스 식별자

CAS: 847818-55-7
PubChem CID: 11263501
DTXSID: DTXSID70460410
EC Number: 690-821-6
Nikkaji: J2.855.154A

물성

구조 계산 물성

극성 표면적: 58.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 101

물리화학적 성질

끓는 점: 323 · 323 ºC
밀도: 1.23 · 1.23
인화점: 149 · 149 ºC
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 7.77 · 7.77±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
InChIKey: RYGOBSYXIIUFOR-UHFFFAOYSA-N
SMILES: B(C1=CN(C)N=C1)(O)O

화학적 성질

Off-white solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.