1-(2,4-ジフルオロフェニル)ピペラジン

1-(2,4-Difluorophenyl)piperazine

HCID 2734637

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 115761-79-0
標準SMILES: Fc1ccc(N2CCNCC2)c(F)c1
InChIKey: CMCSPBOWEYUGHB-UHFFFAOYSA-N
分子式: C10H12F2N2
平均分子量: 198.21 g/mol
単同位体質量: 198.09685482

名称と識別子

優先名称: 1-(2,4-Difluorophenyl)piperazine
IUPAC: 1-(2,4-difluorophenyl)piperazine
現地名: 1-(2,4-ジフルオロフェニル)ピペラジン
英語名: 1-(2,4-Difluorophenyl)piperazine
分子式: C10H12F2N2
分子量: 198.21

名称と別名

1-(2,4-difluorophenyl)piperazine115761-79-0DTXSID40370411RefChem:222853DTXCID20321446671-454-0Piperazine, 1-(2,4-difluorophenyl)-1-(2,4-Difluorophenyl)-piperazineMFCD00082588(2,4-difluorophenyl)piperazineN-(2,4-Difluorophenyl)piperazine; 4-(2,4-Difluorophenyl)piperazine;2,4-difluorophenylpiperazine

名称をさらに表示

1-(2,4-ジフルオロフェニル)ピペラジン4-(2,4-ジフルオロフェニル)ピペラジンRARECHEM AH CK 0086difluorophenylpiperazine-(2,4-Difluorophenyl)piperazine1-(2,4-Difluorophenyl)piperazine97%1-(2,4-Difluorophenyl)piperazine 97%1-(2,4-DIFLUOROPHENYL)-PIPERAZINE >98%

SCHEMBL233938SCHEMBL1447764SCHEMBL3482920SCHEMBL29557426CMCSPBOWEYUGHB-UHFFFAOYSA-NSBB0169481-(2,4-Difluoro-phenyl)-piperazine1-(2,4-difluoro phenyl ) piperazine

データベース識別子

CAS: 115761-79-0
PubChem CID: 2734637
DTXSID: DTXSID40370411
EC Number: 671-454-0
Nikkaji: J2.671.043J

物性

構造計算による物性

XLogP: 1.6
極性表面積: 15.3 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 183

物理化学的性質

融点: 74 · 74-76
沸点: 100 °C · 100 °C (0.37505 mmHg)
比重(密度): 1.192 · 1.192±0.06 g/cm3(Predicted)
闪点: 108 · 108-111°C/0.2mm
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 8.75 · 8.75±0.10(Predicted)
色: Light Brown to Brown
BRN: 8620369 · 8620369
InChI: InChI=1S/C10H12F2N2/c11-8-1-2-10(9(12)7-8)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
InChIKey: CMCSPBOWEYUGHB-UHFFFAOYSA-N
SMILES: N1(C2=CC=C(F)C=C2F)CCNCC1
CAS データベース: 115761 · 115761-79-0(CAS DataBase Reference)

化学的性質

化学的特性white crystals or crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (85.7%)

安全データ

wgk: WGK 3
ridadr: UN2928
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26
hazard_class: 6.1
packing_group: II
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1C
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects