Name: ABD-F
SKU: 91366-65-3

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Basic Information

Molecular Structure:
CAS No.:	91366-65-3
Name:	ABD-F

Formula:	C₆H₄FN₃O₃S
Molecular Weight:	217.18
Synonyms:	4-Benzofurazansulfonamide,7-fluoro-;4-(Aminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole;7-Fluoro-2,1,3-benzoxadiazole-4-sulfonamide;ABD-F;
Density:	1.724 g/cm³
Melting Point:	143-145 °C
Boiling Point:	408.8 °C at 760mmHg
Flash Point:	201 °C
Solubility:	soluble in DMSO
Appearance:	Light yellow solid
Hazard Symbols:	Xi
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	107.46000
LogP:	1.79040

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Specification

The IUPAC name of 4-(Aminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole is 7-fluoro-2,1,3-benzoxadiazole-4-sulfonamide. With the CAS registry number 91366-65-3, it is also named as 4-Benzofurazansulfonamide, 7-fluoro-. The product's categories are Fluorescent Labels and Indicators; Analytical Chemistry; Fluorescence Detection (HPLC Labeling Reagents); HPLC Labeling Reagents; Mercapto Group Labeling Reagents for Fluorescence HPLC; Fluorescent Labels & Indicators; MTS & Sulfhydryl Active Reagents. It is light yellow solid which is soluble in DMSO. What's more, it is highly reactive and specific for protein thiols, and its selectivity is superior to that of other sulfhydryl-reactive fluor. Additionally, this chemical should be sealed in the container which is filled with inert gas and stored in the cool and dry place at the temperature of -20 °C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.38; (8)ACD/KOC (pH 7.4): 26.84; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.632; (13)Molar Refractivity: 44.94 cm³; (14)Molar Volume: 125.9 cm³; (15)Polarizability: 17.81×10^-24 cm³; (16)Surface Tension: 75.7 dyne/cm; (17)Enthalpy of Vaporization: 66.09 kJ/mol; (18)Vapour Pressure: 6.83E-07 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 216.99574; (21)MonoIsotopic Mass: 216.99574; (22)Topological Polar Surface Area: 108; (23)Heavy Atom Count: 14; (24)Complexity: 317.

Preparation of 4-(Aminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole: It can be obtained by 7-fluoro-benzo[1,2,5]oxadiazole-4-sulfonyl chloride. This reaction needs reagent 6percent aq. NH₄OH. The yield is 20%.

Uses of 4-(Aminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole: It can react with dipropylamine to get 7-dipropylamino-benzo[1,2,5]oxadiazole-4-sulfonic acid amide. This reaction which is a kind of Amination needs solvent acetonitrile at temperature of 20 °C. The reaction time is 60 min. The yield is 61%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(c1ccc(F)c2nonc12)N
2. InChI:InChI=1/C6H4FN3O3S/c7-3-1-2-4(14(8,11)12)6-5(3)9-13-10-6/h1-2H,(H2,8,11,12)
3. InChIKey:XROXHZMRDABMHS-UHFFFAOYAI