(4-nitrophenyl)methanol

• ChemBase编号: 69778
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: C(c1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
• InChIKey: JKTYGPATCNUWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-nitrophenyl)methanol
• IUPAC传统名: 4-nitrobenzyl alcohol; P-nitrobenzyl alcohol
• 别名: 4-硝基苯甲醇; 4-硝基苄醇; p-Nitrobenzyl alcohol; 4-Nitrobenzyl alcohol; 4-Nitrobenzyl alcohol; 4-Nitrobenzyl alcohol 98%; 4-Nitrobenzyl alcohol; p-NITROBENZYL ALCOHOL; (4-nitrophenyl)methanol

登记号

• CAS号: 619-73-8
• EC号: 210-611-6
• MDL号: MFCD00007376
• Beilstein号: 1424026
• PubChem SID: 162035503; 24897479; 24886516
• PubChem CID: 69275

理论计算性质

• Acid pKa: 14.716024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1458802
• LogD (pH = 7.4): 1.1458802
• Log P: 1.1458802
• 摩尔折射率: 39.1944 cm^3
• 极化性: 14.68978 Å^3
• 极化表面积: 63.37 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: 92-94 °C; 92-94 °C(lit.); 92-95 °C; 92-95°C; 92-95°C
• 沸点: 185 °C/12 mmHg; 185 °C/12 mmHg(lit.); 185°C/12mm; 185°C/12mm
• 闪点: 180°C; 180°C(356°F)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Harmful/Irritant; IRRITANT
• RTECS编号: DP0657100
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC); 95+%; 97%; 98%; 99%
• 级别: purum
• 线性分子式: O2NC6H4CH2OH
• Empirical Formula (Hill Notation): C7H7NO3

详细说明

MP Biomedicals - 05216280

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155863

(4-Nitrobenzyl alcohol)

Sigma Aldrich - N12821

包装
25, 100 g in poly bottle

参考文献

• Protection of alcohols as their 4-nitrobenzyl ethers has been carried out, e.g. in the presence of trifluoroacetic anhydride and 2,6-lutidine: Tetrahedron Lett., 31, 389 (1990).
• Selective deprotection at room temperature can be accomplished by sodium dithionite in aqueous acetonitrile: Synth. Commun., 12, 219 (1982). Photolytic cleavage has been employed in the carbohydrate series: J. Org. Chem., 37, 2281, 2285 (1972). For reviews of photoremovable protecting groups, see: Synthesis, 1 (1980); Org. Photochem., 9, 225 (1987). Reduction to the aniline, followed by chemical or electrolytic oxidation has also been reported: Tetrahedron Lett., 31, 389 (1990).
• Has also found use to protect carboxylic acids as their 4-nitrobenzyl esters, particularly in the penicillin and peptide fields. See also 4-Nitrobenzyl bromide, A15236, and 4-Nitrobenzyl chloride, A15749.