3-아미노-4-메틸페닐보론산염산염

(3-Amino-4-methylphenyl)boronic acid

HCID 2737803CAS 22237-12-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(B(O)O)cc1N
InChIKey: PLTGUDDQNWJILD-UHFFFAOYSA-N
분자식: C7H10BNO2
평균 분자량: 150.97 g/mol
단동위원소 질량: 151.08045896

이름 및 식별자

우선 이름: (3-Amino-4-methylphenyl)boronic acid
IUPAC: (3-amino-4-methylphenyl)boronic acid
현지명: 3-아미노-4-메틸페닐보론산염산염
영어명: 3-Amino-4-methylphenylboronic acid hydrochloride
분자식: C7H10BNO2
분자량: 150.97

이름 및 동의어

(3-amino-4-methylphenyl)boronic acidRefChem:399847681-828-522237-12-33-AMINO-4-METHYLPHENYLBORONIC ACID3-Amino-4-methylbenzeneboronic acidMFCD01074640(3-amino-4-methyl-phenyl)boronic AcidDTXSID003722543-amino4methyl phenyl boronic acid3-AMINO-P-TOLYLBORONIC ACIDSTR09172

이름 더 보기

3-아미노-4-메틸페닐보론산염산염3-Amino-p-tolylboronicacid3-Amino-4-methylphenylboronic4-methyl-3-amino-phenyl boronic acidB-(3-Amino-4-methylphenyl)boronic acid(3-AMINO-4-METHYLPHENYL)BORONIC ACID, HCLBoronic acid, B-(3-amino-4-methylphenyl)-3-AMINO-4-METHYLPHENYLBORONIC ACID HYDROCHLORIDE5-Borono-2-methylaniline, 2-Amino-4-boronotoluene

3-amino-4-methyl phenyl boronic acidAKOS006228020CS-W018128AB08081SY022542EN300-316752Z1201620793Boronic acid, (3-amino-4-methylphenyl)-

데이터베이스 식별자

CAS: 22237-12-3
PubChem CID: 2737803
DTXSID: DTXSID00372254
EC Number: 681-828-5
Nikkaji: J3.343.009D

물성

구조 계산 물성

극성 표면적: 66.5 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 132

물리화학적 성질

녹는점: 250 °C · 250°C
끓는 점: 367.6 · 367.6±52.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: powder to crystaline
산도 계수 (pKa): 8.77 · 8.77±0.10(Predicted)
색상: 흰색에서 회색, 갈색까지
InChI: InChI=1S/C7H10BNO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,9H2,1H3
InChIKey: PLTGUDDQNWJILD-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C)C(N)=C1)(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.