1-nitropropane

• ChemBase编号: 123377
• 分子式: C3H7NO2
• 平均质量: 89.09318
• 单一同位素质量: 89.04767847
• SMILES: [N+](=O)([O-])CCC
• Canonical SMILES: [O-][N+](=O)CCC
• InChI: InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
• InChIKey: JSZOAYXJRCEYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-nitropropane
• IUPAC传统名: 1-nitropropane
• 别名: 1-硝基丙烷; 1-Nitropropane; 1-nitropropane

登记号

• CAS号: 108-03-2
• EC号: 203-544-9
• MDL号: MFCD00007407
• Beilstein号: 506236
• 默克索引号: 146627
• PubChem SID: 24897565; 162217730; 24886609
• PubChem CID: 7903

理论计算性质

• Acid pKa: 9.706027
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.908138
• LogD (pH = 7.4): 0.9060261
• Log P: 0.908165
• 摩尔折射率: 20.856 cm^3
• 极化性: 8.233633 Å^3
• 极化表面积: 43.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -108°C
• 沸点: 131-132 °C(lit.); 131-132°C
• 闪点: 34°C(93°F); 35 °C; 95 °F
• 自燃点: 788 °F
• 密度: 0.998; 0.998 g/mL at 25 °C(lit.)
• 折射率: 1.4020; n20/D 1.401; n20/D 1.401(lit.)
• 蒸汽压: 7.5 mmHg ( 20 °C)
• 蒸汽密度: 3.1 (vs air)

安全信息

• RTECS编号: TZ5075000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2608; UN2608
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-20/21/22
• 安全公开号: 2-9; 9
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H312-H332
• GHS警示性声明: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P280
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2608 3/PG 3

产品相关信息

• 纯度: ≥97.0% (GC); ≥98.5%; ≥99.7% (GC); 98%
• 级别: analytical standard; purum
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3CH2CH2NO2

详细说明

Sigma Aldrich - N22851

包装
100, 500 mL in glass bottle

参考文献

• For an example of condensation with an aldehyde (Henry reaction), promoted by KF in IPA, see: Org. Synth. Coll., 9, 242 (1998). Other conditions recommended for the Henry reaction include the use of the basic ion-exchange resin Amberlyst? A-21, A17956: Liebigs Ann. Chem., 1994, 1235; J. Org. Chem., 59, 5466 (1994); Tetrahedron, 52, 1677 (1996), and aqueous NaOH in the presence of a surfactant-type catalyst (hexadecyltrimethylammmonium chloride): J. Org. Chem., 62, 425 (1997). Improved yields in condensations with cycloalkanones were obtained by the use of high pressure: Angew. Chem. Int. Ed., 23, 617 (1984).
• Primary nitro-compounds are converted to nitrile oxides by reaction with POCl₃ in pyridine: J. Org. Chem., 42, 3956 (1977). For example of 1,3-dipolar addition reaction of the nitrile oxide to give an isoxazole, see Ethyl (E)-3-(1-pyrrolidinyl)crotonate, L00461.
• For discussion of conditions for formation and chemistry of the ɑɑ- and ɑ?- dilithio derivatives, see: Encyclopedia of Reagents for Organic Synthesis, L. A. Paquette, Ed., Wiley, Chichester (1995), vol. 3, p. 1946.