3-AMINO-4-CHLOROBENZENESULFONYL FLUORIDE

The Benzenesulfonylfluoride, 3-amino-4-chloro-, with the CAS registry number 368-72-9 and EINECS registry number 206-710-9, has the systematic name and IUPAC name of 3-amino-4-chlorobenzenesulfonyl fluoride. It is a kind of light brown-yellow to brown crystalline powder, and the molecular formula of the chemical is C₆H₅ClFNO₂S.

The characteristics of Benzenesulfonylfluoride, 3-amino-4-chloro- are as followings: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.13; (6)ACD/BCF (pH 7.4): 19.13; (7)ACD/KOC (pH 5.5): 287.8; (8)ACD/KOC (pH 7.4): 287.81; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.76 Å²; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 44.13 cm³; (15)Molar Volume: 134.3 cm³; (16)Polarizability: 17.49×10^-24cm³; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.559 g/cm³; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 54.82 kJ/mol; (21)Boiling Point: 307.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000717 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it may also cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; Take off immediately all contaminated clothing; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(cc1N)S(F)(=O)=O
(2)InChI: InChI=1/C6H5ClFNO2S/c7-5-2-1-4(3-6(5)9)12(8,10)11/h1-3H,9H2
(3)InChIKey: HNZYBSQZUOJCDN-UHFFFAOYAP