4-chloro-7-nitro-2,1,3-benzoxadiazole

• ChemBase编号: 82810
• 分子式: C6H2ClN3O3
• 平均质量: 199.55138
• 单一同位素质量: 198.97846862
• SMILES: [N+](=O)(c1ccc(c2nonc12)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)Cl
• InChI: InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
• InChIKey: IGHBXJSNZCFXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-7-nitro-2,1,3-benzoxadiazole
• IUPAC传统名: 4-chloro-7-nitro-2,1,3-benzoxadiazole
• 别名: 4-氯-7-硝基-1,2,3-苯并噁二唑; 4-氯-7-硝基苯并-2-氧杂-1,3-二唑; 4-氯-7-硝基-2,1,3-苯并呋咱; NBD Chloride; 4-Chloro-7-nitrobenzofurazan; 4-CHLORO-7-NITROBENZ-2-OXA-1,3-DIAZOLE; NBD-chloride; 4-Chloro-7-nitro-1,2,3-benzoxadiazole; 4-Chloro-7-nitrobenzofurazan; 7-Chloro-4-nitro-2,1,3-benzoxadiazole; NBD-Cl; NSC 228140; 4-chloro-7-nitrobenzo[c][1,2,5]oxadiazole; 4-chloro-7-nitro-2,1,3-benzoxadiazole; 4-Chloro-7-nitrobenzo-2,1,3-oxadiazole

登记号

• CAS号: 10199-89-0
• EC号: 233-496-4
• MDL号: MFCD00005808
• Beilstein号: 614212
• PubChem SID: 162069929; 24849737
• PubChem CID: 25043

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8672974
• LogD (pH = 7.4): 1.8672974
• Log P: 1.8672974
• 摩尔折射率: 43.2601 cm^3
• 极化性: 16.928371 Å^3
• 极化表面积: 82.06 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: 96-100°C; 97-99 °C(lit.); 97-99°C

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Harmful/Irritant
• RTECS编号: DF8002400
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22; 36/37/38; R:36/37/38
• 安全公开号: 26-37; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: ~98-99%; 98%; 99%
• Empirical Formula (Hill Notation): C6H2ClN3O3

详细说明

MP Biomedicals - 02101362

Crystalline
Purity: ~98-99%
Fluorogenic reagent for amino acids^1 . Also used to modify sulfhydryl groups and tyrosine residues in enzymes^2 .

Sigma Aldrich - 163260

包装
1, 5 g in glass bottle

Toronto Research Chemicals - C373895

A fluorescent reagent used to evaluate peptides, pharmaceutical drugs and other bioactive compounds.

参考文献

• Anal. Biochem. , 53 : 290 (1973)
• Biochemistry , 19 : 1774 (1980).
• Rudat, B. et al.: Eur. J. Med. Chem., 46, 4457 (2011)
• Michail, K. et al.: Int. J. Pharm. Pharmac. Sci., 3, 180 (2011)
• Walsh, M. et al.: J. Fluoresc., 21, 105 (2011)
• Fluorogenic reagent for amines and thiols: Anal. Biochem., 53, 290 (1973).
• Reagent for pre-column derivatization of amines: Anal. Chim. Acta, 130, 377 (1981), 170, 81 (1985); and of imino acids: Anal. Biochem., 138, 390 (1984), allowing detection after HPLC.