4-nitro-1H-imidazole

• ChemBase编号: 68713
• 分子式: C3H3N3O2
• 平均质量: 113.07482
• 单一同位素质量: 113.02252635
• SMILES: c1nc(c[nH]1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]cn1
• InChI: InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
• InChIKey: VYDWQPKRHOGLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitro-1H-imidazole; 5-nitro-1H-imidazole
• IUPAC传统名: 4-nitroimidazole; 1H-imidazole, 5-nitro-
• 别名: 4-硝基咪唑; 4-Nitroimidazole; 4-Nitro-1H-imidazole; 4-Nitroimidazole; 1H-5-Nitroimidazole; 4(5)-Nitroimidazole; 4-Nitro-1H-imidazole; 4-Nitroimidazole; 5-Nitro-1H-imidazole; 5-Nitroimidazole; NSC 50359

登记号

• CAS号: 3034-38-6
• EC号: 221-224-7
• MDL号: MFCD00005196
• Beilstein号: 2815
• PubChem SID: 162034443; 24848505
• PubChem CID: 18208

理论计算性质

• Acid pKa: 10.752409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3892149
• LogD (pH = 7.4): 0.3890306
• Log P: 0.38921753
• 摩尔折射率: 25.6468 cm^3
• 极化性: 9.197668 Å^3
• 极化表面积: 71.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 303 °C (dec.)(lit.); 303(dec.)°C; ca 303°C dec.
• 闪点: >200°C; >200°C(392°F); 200 °C; 392 °F

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• RTECS编号: NI7892000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 22-68; R:22-36/37/38
• 安全公开号: 26-36/37; 36/37; S:25-26-36/37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H341-H302
• GHS警示性声明: P261-P280-P305 + P351 + P338; P281-P264-P301+P312-P308+P313-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95% (TLC); 95+%; 97%; 98%; TECH
• 级别: technical
• Empirical Formula (Hill Notation): C3H3N3O2

详细说明

MP Biomedicals - 02151753

Crystalline
NOT FOR EXPORT

Sigma Aldrich - 141615

包装
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - N496220

Metronidazole (M338880) derivative, an antibacterial in the treatment of rosacea and inflammatory bowel disease.

参考文献

• Khan, K. et al.; Am. J. Gastroenterol. 106, 661 (2011)
• For a study of temperature effects on regioselective alkylation, see: J. Chem. Soc., Perkin 1, 2399 (1994).