4,4'-디플루오로벤즈히드릴피페라진

1-(Bis(4-fluorophenyl)methyl)piperazine

HCID 152932

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 27469-60-9
표준 SMILES: Fc1ccc(C(c2ccc(F)cc2)N2CCNCC2)cc1
InChIKey: TTXIFFYPVGWLSE-UHFFFAOYSA-N
분자식: C17H18F2N2
평균 분자량: 288.33 g/mol
단동위원소 질량: 288.14380491

이름 및 식별자

우선 이름: 1-(Bis(4-fluorophenyl)methyl)piperazine
IUPAC: 1-[bis(4-fluorophenyl)methyl]piperazine
현지명: 4,4'-디플루오로벤즈히드릴피페라진
영어명: 4,4'-Difluorobenzhydrylpiperazine
분자식: C17H18F2N2
분자량: 288.33

이름 및 동의어

27469-60-91-[bis(4-fluorophenyl)methyl]piperazine1-(Bis(4-fluorophenyl)methyl)piperazineDTXSID8057699JT57UD83SYDTXCID9031488RefChem:427150248-476-01-[Bis-(4-fluorophenyl)methyl]piperazine1-Bis(4-fluorophenyl)methyl piperazine1-(4,4'-Difluorobenzhydryl)piperazine4,4-Difluorobenzhydrylpiperazine

이름 더 보기

4,4'-디플루오로벤즈히드릴피페라진Flunarizine Impurity A1-Bis(4-fL1-(4,4'TIMTEC-BB SBB0029961-[Bis(4-Fluorophenyl)methyl]p4,4-Difluorobenzhydrolpiperazine

4,4'-DifluorobenzhydrylpiperazineFlunarizine EP Impurity AMFCD00038660C17H18F2N2Piperazine, 1-[bis(4-fluorophenyl)methyl]-1-Bis(4-fluorophenyl)methylpiperazine[bis(4-fluorophenyl)methyl]piperazine1-(4,4'-Difluorobenzhydry)piperazine

데이터베이스 식별자

CAS: 27469-60-9
PubChem CID: 152932
DTXSID: DTXSID8057699
ChEMBL: CHEMBL3185776
UNII: JT57UD83SY
EC Number: 248-476-0
Nikkaji: J250.518E

물성

구조 계산 물성

XLogP: 3
극성 표면적: 15.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 21
형식 전하: 0
복잡도: 282

물리화학적 성질

녹는점: 88 · 88-92 °C(lit.)
끓는 점: 130 °C · 130 °C
밀도: 1.1462 · 1.1462 (estimate)
증기압: 0.001 · 0.001-0.003Pa at 20-25℃
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: soluble in Methanol,Toluene
산도 계수 (pKa): 9 · 9.00±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 노란색으로
수용성: 0.34 g/L · 0.34g/L(20℃)
BRN: 620754 · 620754
안정성: 흡습성
InChI: InChI=1S/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2
InChIKey: TTXIFFYPVGWLSE-UHFFFAOYSA-N
SMILES: N1(C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCNCC1
LogP: 3.3 · 3.3-3.5 at pH7-11

화학적 성질

white to yellow crystalline powder

안전 및 규제

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29335990
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-45-36/37/39
포장분류: III
위험 등급: 6.1
기존화학 물질: KE-03157
F 고인화성물질: 10-34
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 2Eye Dam. 1Skin Sens. 1A
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

용도1-Bis(4-fluorophenyl)methyl piperazine may be used to synthesize 1-[bis(4-fluorophenyl)methyl]-4-[3-[(N-ethoxycarbonyl-N-phenyl)amino]-2-hydroxypropyl]piperazine and (R, S) 3-[4-(bis(4-fluorophenyl)methyl)piperazin-1-yl]dihydrofuran-2(3H)-one.

일반 설명1-Bis(4-fluorophenyl)methyl piperazine is formed during the synthesis of flunarizine. Its crystals exhibits monoclinic crystal system and space group P21/c.