1-methylpyrrolidin-2-one

• ChemBase编号: 68166
• 分子式: C5H9NO
• 平均质量: 99.13106
• 单一同位素质量: 99.06841391
• SMILES: N1(C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1C
• InChI: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
• InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpyrrolidin-2-one
• IUPAC传统名: methylpyrrolidone
• 别名: N-甲基-2-吡咯烷酮; N-甲基吡咯烷酮; 1-甲基-2-吡咯烷酮; 1-甲基-2-吡咯烷酮, 生物级; 1-甲基-2-吡咯烷酮, 无水; 1-甲基-2-吡咯烷酮, ACS级; 1-甲基-2-吡咯烷酮, 光谱级; 1-甲基-2-吡咯烷酮, HPLC级; 1-甲基-2-吡咯烷酮 溶液; 1-Methyl-2-pyrrolidinone; 1-Methyl-2-pyrrolidinone; 1-Methyl-5-pyrrolidinone; 1-Methylazacyclopentan-2-one; 1-Methylpyrrolidone; AgsolEx 1; Microposit 2001; N 0131; N-Methyl-2-ketopyrrolidine; N-Methyl-γ-butyrolactam; N-Methylbutyrolactam; NSC 4594; Pharmasolve; Pyrol M; SL 1332; 1-Methyl-2-pyrrolidinone, Biograde; 1-Methyl-2-pyrrolidinone, anhydrous; 1-Methyl-2-pyrrolidinone, ACS grade; 1-Methyl-2-pyrrolidinone, Spectrophotometric Grade; 1-Methyl-2-pyrrolidinone, HPLC Grade; 1-Methylpyrrolidin-2-one sulfate; N-Methyl-2-pyrrolidone; N-Methyl-2-pyrrolidone; N-Methylpyrrolidone; NMP; N-Methyl-2-Pyrrolidone; M-Pyrol; N-Metil-2-pirrolidona; N-Metyyli-2-pyrrolidoni; N-Metuulpurrolidoon; 1-Metylo-2-pirolidon; N-METHYLPYRROLIDONE; 1-METHYL-2-PYRROLIDINONE, ANHYDROSOLV GRADE; 1-METHYL-2-PYRROLIDINONE, HPLC/SPECTRO GRADE; 1-METHYL-2-PYRROLIDINONE, BIO GRADE; 1-METHYL-2-PYRROLIDINONE, ACS GRADE; 1-Methyl-2-pyrrolidone; 1-Methyl-2-pyrrolidinone solution

登记号

• CAS号: 80997-96-2; 872-50-4
• EC号: 212-828-1
• MDL号: MFCD00003193
• Beilstein号: 106420
• 默克索引号: 146117
• PubChem SID: 24885884; 24872909; 24887364; 24854583; 24859389; 24881387; 24856375; 24868075; 162033898; 24897206; 24885885
• PubChem CID: 13387
• CHEBI ID: 7307
• CHEMBL: 12543
• Chemspider ID: 12814
• KEGG ID: C11118
• 美国药典/FDA物质标识码: JR9CE63FPM
• 维基百科标题: N-Methyl-2-pyrrolidone

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.35593325
• LogD (pH = 7.4): -0.35593322
• Log P: -0.35593322
• 摩尔折射率: 27.1546 cm^3
• 极化性: 10.429774 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: APHA: ≤10; APHA: ≤20; APHA: ≤50; Clear Colorless Oil; Liquid; Liquid, packaged under Argon
• 熔点: -24 °C(lit.); -24°C; -24.4 °C; -24.4°C; -24°C
• 沸点: 202 - 204°C; 202 °C at 1013.5 hPa; 202 °C(lit.); 202°C; 204°C; 81-82 °C/10 mmHg(lit.)
• 闪点: 116.6 °F; 195.8 °F; 47 °C; 86°C(187°F); 91 °C (closed cup and DIN 51758); 91 °C
• 自燃点: 270 °C at 1013 hPa; 518 °F
• 密度: 1.001 g/mL at 25 °C; 1.028 g/cm^3; 1.028 g/mL at 25 °C(lit.); 1.033; 1.034 g/cm^3 at 20 °C; 1.034 g/ml
• 折射率: 1.4705; n20/D 1.47(lit.); n20/D 1.470; n20/D 1.471; n20/D 1.479
• 蒸汽压: .32 hPa at 20 °C; 0.29 mmHg ( 20 °C); 0.99 mmHg ( 40 °C)
• 蒸汽密度: 3.4 (air = 1); 3.4 (vs air)
• 分配系数: -0.46 @ 25 deg C
• 紫外吸收波长: λ: 285 nm Amax: 1.00; λ: 300 nm Amax: 0.50; λ: 325 nm Amax: 0.10; λ: 350-400 nm Amax: 0.01

安全信息

• 保存条件: 2-8°C; Refrigerator
• 保存注意事项: Hygroscopic; IRRITANT
• RTECS编号: UY5790000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1268
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 45-46-61-10-36/37/38-65; 61-36/37/38; R:36/38
• 安全公开号: 53-26-45-62; 53-45; S:41
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• NFPA704:
  

  2

  1

  1
• 爆炸极限: 9.5 %
• GHS危险声明: H226-H304-H315-H319-H335-H340-H350-H360D; H315-H319-H335-H360D; H360-H315-H319-H335-H227
• GHS警示性声明: P201-P261-P301 + P310-P305 + P351 + P338-P308 + P313-P331; P201-P261-P305 + P351 + P338-P308 + P313; P210-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1268 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0%; ≥98.0% (GC); ≥98.5% (GC); ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.9%; ≥99.9% (GC); 95+%; 98%; 99%; 99.0+%; 99.5%; 99.5+%; 99.8%; 99+%
• 级别: absolute; ACS; ACS reagent; analytical standard; anhydrous; biotech. grade; CHROMASOLV® Plus; for HPLC; for peptide synthesis; HPLC; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; spectrophotometric grade; TraceSELECT®
• 主要成分: Aromatic hydrocarbon solvents mixture (80/20 ratio)
• 包装: packaged under Argon in resealable ChemSeal? bottles
• 适用性: GC-Headspace tested; in accordance for amine test
• 杂质: <0.005% water; <0.050% water; ≤0.005% water; ≤0.01% Free amines (as CH3NH2); ≤0.01% free amines (CH3NH2); ≤0.03% water; ≤0.05% water; ≤0.05% water (Karl Fischer); ≤0.1% water; ≤0.1% water (Karl Fischer)
• 痕量阳离子: Ag: ≤2 μg/kg; Al: ≤5 μg/kg; As: ≤0.5 μg/kg; Au: ≤0.5 μg/kg; Ba: ≤2 μg/kg; Be: ≤0.5 μg/kg; Bi: ≤0.5 μg/kg; Ca: ≤10 μg/kg; Ca: ≤5 mg/kg; Cd: ≤0.5 μg/kg; Cd: ≤1 mg/kg; Ce: ≤0.5 μg/kg; Co: ≤0.5 μg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cr: ≤1 μg/kg; Cs: ≤0.5 μg/kg; Cu: ≤1 mg/kg; Cu: ≤5 μg/kg; Fe: ≤1 mg/kg; Fe: ≤10 μg/kg; Ga: ≤0.5 μg/kg; Ge: ≤1 μg/kg; Hg: ≤1 μg/kg; In: ≤0.5 μg/kg; K: ≤10 μg/kg; K: ≤20 mg/kg; Li: ≤0.5 μg/kg; Mg: ≤1 mg/kg; Mg: ≤1 μg/kg; Mn: ≤0.5 μg/kg; Mn: ≤1 mg/kg; Mo: ≤0.5 μg/kg; Na: ≤100 μg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Ni: ≤1 μg/kg; Pb: ≤0.5 μg/kg; Pb: ≤1 mg/kg; Pt: ≤0.5 μg/kg; Rb: ≤1 μg/kg; Sb: ≤0.5 μg/kg; Se: ≤5 μg/kg; Sn: ≤0.5 μg/kg; Sr: ≤0.5 μg/kg; Ti: ≤1 μg/kg; Tl: ≤0.5 μg/kg; V: ≤1 μg/kg; Zn: ≤1 mg/kg; Zn: ≤10 μg/kg; Zr: ≤1 μg/kg
• 痕量阴离子: bromide (Br-): ≤100 μg/kg; chloride (Cl-): ≤1 ppm; chloride (Cl-): ≤100 μg/kg; fluoride (F-): ≤100 μg/kg; iodide (I-): ≤100 μg/kg; nitrate (NO3-): ≤100 μg/kg; nitrite (NO2-): ≤100 μg/kg; phosphate (PO43-): ≤100 μg/kg; sulfate (SO42-): ≤1000 μg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 提纯方法: glass distillation
• 品质说明: over molecular sieve (H2O ≤0.01%)
• λ: H2O reference
• Empirical Formula (Hill Notation): C5H9NO

详细说明

MP Biomedicals - 02155652

1 ml = approx. 1.03 g NOT FOR EXPORT

Sigma Aldrich - 43729

Application
适用于 ICP-MS 检测的高纯度级
法律信息
TraceSELECT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 443778

包装
1, 2, 2.5 L in glass bottle
View returnable container options.
20 L in steel drum
500 mL in glass bottle

Sigma Aldrich - 494496

包装
1, 2, 4×2 L in Sure/Seal™
View returnable container options.

Sigma Aldrich - 592382

包装
1 L in poly bottle
250 mL in poly bottle

Sigma Aldrich - M79603

Application
与芳基硫代乙酰胺1和水杨酸甲酯2发生缩合反应。可作为水溶性应用的通用溶剂。3,4
包装
1, 6×1, 4, 4×4 L in glass bottle
20 L in steel drum
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 328634

Other Notes
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
包装
1, 6×1, 2, 4×2 L in Sure/Seal™
18 L in Pure-Pac™ 1
View returnable container options.
100, 12×100 mL in Sure/Seal™
50 L in Pure-Pac™ 2
法律信息
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 242799

包装
1, 2 L in glass bottle

Sigma Aldrich - 270458

包装
1, 2, 4×4 L in glass bottle
100 mL in glass bottle
20 L in Nowpak™
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - M326120

It is a versatile industrial solvent. NMP is currently approved for use only in veterinary pharmaceuticals. The determination of the disposition and metabolism of NMP in the rat will contribute toward understanding the toxicology of this exogenous chemica

参考文献

• Southwell, D., et al.: J. Pharm. Pharmacol., 33, 3 (1981)
• Barry, W., et al.: J. Invest. Dermatol., 82, 49 (1981)
• Water-miscible, high-boiling dipolar aprotic solvent, compare N,N-Dimethylformamide, A13547 and Dimethyl sulfoxide, A13280, used in a wide variety of reactions, e.g.:
• Nucleophilic displacement reactions with CN^-: J. Chem. Soc., 954 (1962). Preparation of thiophenols from unactivated aryl chlorides and Na alkanethiolates: J. Org. Chem., 56, 3728 (1991). Reaction of thiophenol and potassium carbonate in uncatalyzed substitution reactions of chloroanilines and chloroanilides: J. Org. Chem., 56, 862 (1991). Synthesis of alkylaryl and alkylheteroaryl ethers, catalyzed by Cu(I): Tetrahedron, 48, 3633 (1992).