1-(4-니트로페닐)피페라진

1-(4-Nitrophenyl)piperazine

HCID 80447CAS 6269-89-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChIKey: VWOJSRICSKDKAW-UHFFFAOYSA-N
분자식: C10H13N3O2
평균 분자량: 207.23 g/mol
단동위원소 질량: 207.10077667

이름 및 식별자

우선 이름: 1-(4-Nitrophenyl)piperazine
IUPAC: 1-(4-nitrophenyl)piperazine
현지명: 1-(4-니트로페닐)피페라진
영어명: 1-(4-Nitrophenyl)piperazine
분자식: C10H13N3O2
분자량: 207.23

이름 및 동의어

1-(4-Nitrophenyl)piperazine6269-89-2NSC-33874SE8XST987KDTXSID40978310RefChem:74539DTXCID401405631228-443-7Piperazine, 1-(4-nitrophenyl)-1-(4-Nitro-phenyl)-piperazineMFCD000059611-(4-Nitrophenyl)-piperazine

이름 더 보기

1-(4-니트로페닐)피페라진AKOS BBS-00003599Piperazine-Ph-NO2RARECHEM AH CK 0146TIMTEC-BB SBB003475LABOTEST-BB LT000760491-(P-NITROPHENYL)PIPERAZINE1-Nitro-4-piperazinobenzeneN-(4-NITROPHENYL)PIPERAZINEN-(P-NITROPHENYL) PIPERAZINE

CHEMBL165012(4-nitrophenyl)piperazineNSC33874EINECS 228-443-74-Nitrophenylpiperazinestarbld00137464-nitro phenylpiperazine4-nitrophenyl piperazine

데이터베이스 식별자

CAS: 6269-89-2
PubChem CID: 80447
DTXSID: DTXSID40978310
ChEMBL: CHEMBL165012
UNII: SE8XST987K
EC Number: 228-443-7
Nikkaji: J211.501H

물성

구조 계산 물성

XLogP: 1
극성 표면적: 61.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 215

물리화학적 성질

녹는점: 131 · 131-133 °C (lit.)
끓는 점: 346.25 °C · 346.25°C (rough estimate)
밀도: 1.1933 · 1.1933 (rough estimate)
굴절률: 1.483 · 1.4830 (estimate)
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: 결정질 분말, 결정 및/또는 덩어리
산도 계수 (pKa): 8.68 · 8.68±0.10(Predicted)
색상: 흰색에서 베이지색, 회색까지
InChI: InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2
InChIKey: VWOJSRICSKDKAW-UHFFFAOYSA-N
SMILES: N1(C2=CC=C([N+]([O-])=O)C=C2)CCNCC1
NIST: N-p-nitrophenylpiperazine(6269-89-2)

화학적 성질

yellow to ochre powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (98%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 49 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 CategoriesAcute Tox. 4 (98%)；Acute Tox. 4 (98%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (98%)；STOT SE 3 (98%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 29335990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-24/25-36
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-(4-Nitrophenyl)piperazine is a useful synthetic intermediate in the synthesis of Itraconazole (I937500); an orally active antimycotic structurally related to Ketoconazole. Also antifungal.

일반 설명Inclusion interactions of 1-(4-nitrophenyl)piperazine with 4-sulfonatocalix[n]arenes were investigated by UV spectroscopy and fluorescence spectroscopy.