基本情報
- 標準SMILES
CN1CCNCC1- InChIKey
PVOAHINGSUIXLS-UHFFFAOYSA-N- 分子式
- C5H12N2
- 平均分子量
- 100.16 g/mol
- 単同位体質量
- 100.10004839
名称と識別子
- 優先名称
- 1-Methylpiperazine
- IUPAC
- 1-methylpiperazine
- 現地名
- 1-メチルピペラジン
- 英語名
- 1-Methylpiperazine
- 分子式
- C5H12N2
- 分子量
- 100.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
109-01-3- PubChem CID
- 53167
- DTXSID
DTXSID4021898- ChEMBL
CHEMBL1011- ChEBI
CHEBI:166561- UNII
- B92I95EL9Q
- EC Number
- 203-639-5
- Nikkaji
- J1.011A
物性
構造計算による物性
- XLogP
- -0.4
- 極性表面積
- 15.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 48
実験および物理化学的性質
Kovats Retention Index
839;847;852;838.5
1266;1270;1274;1282;1282;1286;1262
物理化学的性質
- 融点
- -6 °C · -6 °C
- 沸点
- 138 °C · 138 °C(lit.)
- 比重(密度)
- 0.903 g/mL · 0.903 g/mL at 25 °C(lit.)
- 蒸気密度
- 3.5 · 3.5 (vs air)
- 蒸気圧
- 12 hPa · 12 hPa (20 °C)
- 屈折率
- 20 · n20/D 1.466(lit.)
- 闪点
- 108 °F · 108 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム(可溶)、メタノール(可溶)
- 酸解離定数(Pka)
- 1 · pK1:4.94(+2);pK2:9.09(+1) (25°C,μ=0.1)
- 外見
- 液体
- 比重
- 0.903 · 0.903
- 色
- クリア
- PH
- 11 · 11-12 (50g/l, H2O, 20℃)
- 爆発限界(explosive limit)
- 1.2 · 1.2-9.9%(V)
- 水溶解度
- 溶ける
- BRN
- 102724 · 102724
- Henry's Law Constant
- 1.8 · 1.8×103 mol/(m3Pa) at 25℃, Nguyen (2013)
- InChI
- 1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
- InChIKey
- PVOAHINGSUIXLS-UHFFFAOYSA-N
- SMILES
- CN1CCNCC1
- LogP
- -0.57 at · -0.57 at 25℃
- 表面張力
- 30.65 mN/m · 30.65mN/m at 298.15K
- CAS データベース
- 109 · 109-01-3(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Piperazine, 1-methyl-(109-01-3)
- EPAの化学物質情報
- 1 · Piperazine, 1-methyl- (109-01-3)
化学的性質
化学的特性clear liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 1.1% (4 of 377) of reports.
Danger
H226 (98.7%): Flammable liquid and vapor [Warning Flammable liquids];H312 (44.8%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (98.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H317 (53.8%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (51.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H330 (24.4%): Fatal if inhaled [Danger Acute toxicity, inhalation];H331 (12.5%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (56.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 377 reports by companies from 24 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 4 of 377 reports by companies.;There are 23 notifications provided by 373 of 377 reports by companies with hazard statement code(s).;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.
危険有害性情報
Regulatory Information
Chemical: Piperazine, 1-methyl-
Status: Active Update: 08-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13739;Status: Active Update: 20-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18323
1-Methylpiperazine: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazards Summary
Causes skin corrosion in acute dermal studies of rabbits; Causes convulsions in acute inhalation studies of mice; Causes multiple liver effects, changes in renal tubules, changes in recording from peripheral motor nerve, and general anesthesia in acute oral studies of mice; [RTECS] Causes burns; May cause skin sensitization; Harmful by inhalation; [ECHA REACH Registrations] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by skin absorption; Toxic by inhalation; [Sigma-Aldrich MSDS] See Piperazine and salts.
Hazard Classes and Categories
Flam. Liq. 3 (98.7%);Acute Tox. 4 (44.8%);Skin Corr. 1B (98.9%);Skin Sens. 1B (53.8%);Eye Dam. 1 (51.7%);Acute Tox. 1 (24.4%);Acute Tox. 3 (12.5%);Acute Tox. 4 (56.8%)
Corrosives, Flammable agents - 2nd degree
毒性情報
Adverse Effects
Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.;Dermatotoxin - Skin burns.;Skin Sensitizer - An agent that can induce an allergic reaction in the skin.;Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
法規制情報
Regulatory Information
Chemical: Piperazine, 1-methyl-
Status: Active Update: 08-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13739;Status: Active Update: 20-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18323
1-Methylpiperazine: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TM1225000
- ridadr
- UN 2734 8/PG 2
- 毒性
- LD50 orally in Rabbit: 2547 mg/kg LD50 dermal Rabbit 1341 mg/kg
- hs_code
- 29335995
- risk_code
- 10-21-23-34-36/37/38-20/21
- 化審法
- (5)-954
- 消防法
- 危-4-2-III
- hazard_code
- T,F,C,Xi
- hazard_note
- Flammable/Toxic/Corrosive/Store under nitrogen
- safety_code
- 16-26-36/37/39-45-36
- hazard_class
- 3
- packing_group
- III
- 自然発火温度
- 320 °C
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Dam. 1Flam. Liq. 3Skin Corr. 1BSkin Sens. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
使用1-Methylpiperazine is used in the preparation of 2-(4-Methyl-1-piperazinylmethyl)acrylophenone(MPMAP)
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…