CAS No.114322-14-4,2,1,3-BENZOXADIAZOLE-4-SULFONYL CHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	114322-14-4
Name:	2,1,3-BENZOXADIAZOLE-4-SULFONYL CHLORIDE
Article Data:	4

Formula:	C₆H₃ClN₂O₃S
Molecular Weight:	218.62
Synonyms:	4-Benzofurazansulfonylchloride;Benzo-2,1,3-oxadiazole-4-sulfonyl chloride;Benzo[1,2,5]oxadiazole-4-sulfonyl chloride;Benzo[c]-1,2,5-oxadiazole-4-sulfonyl chloride;
Density:	1.688 g/cm³
Melting Point:	77 °C
Boiling Point:	346.9 °C at 760 mmHg
Flash Point:	163.6 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45
PSA:	81.44000
LogP:	2.23110

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Specification

The 2,1,3-Benzoxadiazole-4-sulfonylchloride, with its CAS registry number 114322-14-4, has the molecular formula of C₆H₃ClN₂O₃S and the molecular weight of 218.62. Being sensitive to moisture, it belongs to the product categories which include Sulfonylhalide; Miscellaneous; Oxadiazoles & Thiadiazoles; Sulphonyl Chlorides; Benzenesulfonyl chloride; Oxadiazoles & Thiadiazoles.

The characteristics of 2,1,3-Benzoxadiazole-4-sulfonylchloride are as follows: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 7.56; (6)ACD/BCF (pH 7.4): 7.56; (7)ACD/KOC (pH 5.5): 148.14; (8)ACD/KOC (pH 7.4): 148.14; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 81.44 Å²; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 46.03 cm³; (15)Molar Volume: 129.4 cm³; (16)Polarizability: 18.25×10^-24cm³; (17)Surface Tension: 69.2 dyne/cm; (18)Density: 1.688 g/cm³; (19)Flash Point: 163.6 °C; (20)Enthalpy of Vaporization: 56.77 kJ/mol; (21)Boiling Point: 346.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000112 mmHg at 25°C; (23)Exact Mass: 217.95529; (24)MonoIsotopic Mass: 217.95529; (25)Topological Polar Surface Area: 81.4; (26)Heavy Atom Count: 13; (27)Complexity: 289; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 2; (30)Feature 3D Ring Count: 2.

Use of this chemical: 2,1,3-Benzoxadiazole-4-sulfonylchloride could react with N2-[2R-isobutyl-3S-(9-fluorenylmethoxycarbonylamino)-4-hydroxysuccinyl]-L-tert-leucine-N1-methylamide to produce 2-(benzo[1,2,5]oxadiazole-4-sulfonylamino)-N4-(2,2-dimethyl-1-methylcarbamoyl-propyl)-N1-hydroxy-3-isobutyl-succinamide.

When you are dealing with this chemical, you should be cautious. This chemical is corrosive which may destroy living tissue on contact and could even causes burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC2=NON=C2C(=C1)S(=O)(=O)Cl
(2)InChI: InChI=1S/C6H3ClN2O3S/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
(3)InChIKey: SIYWVPMYOGMRDW-UHFFFAOYSA-N