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CAS No.: | 629672-19-1 |
---|---|
Name: | 4-fluoro-3-methylbenzenesulfonyl chloride |
Molecular Structure: | |
Formula: | C7H6ClFO2S |
Molecular Weight: | 208.641 |
Synonyms: | 3-Methyl-4-fluorobenzenesulfonylchloride;4-Fluoro-3-methylbenzenesulfonyl chloride; |
Density: | 1.423 g/cm3 |
Melting Point: | 35-40℃ |
Boiling Point: | 287.5 °C at 760 mmHg |
Flash Point: | 127.7 °C |
Hazard Symbols: | C |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
PSA: | 42.52000 |
LogP: | 3.14240 |
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The IUPAC name of this chemical is 4-fluoro-3-methylbenzenesulfonyl chloride. With the CAS registry number 629672-19-1, it is also named as Benzenesulfonyl chloride, 4-fluoro-3-methyl-. The formula is C7H6ClFO2S and molecular weight is 208.637743.
The other characteristics of 4-Fluoro-3-methylbenzenesulfonyl chloride can be summarized as: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 73.86; (6)ACD/BCF (pH 7.4): 73.86; (7)ACD/KOC (pH 5.5): 756.83; (8)ACD/KOC (pH 7.4): 756.83; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 45.13 cm3; (14)Molar Volume: 146.5 cm3; (15)Polarizability: 17.89×10-24 cm3; (16)Surface Tension: 39.6 dyne/cm; (17)Enthalpy of Vaporization: 50.56 kJ/mol; (18)Vapour Pressure: 0.00427 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 207.976106; (21)MonoIsotopic Mass: 207.976106; (22)Topological Polar Surface Area: 42.5; (23)Heavy Atom Count: 12; (24)Complexity: 247.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(cc1C)S(Cl)(=O)=O
2. InChI:InChI=1/C7H6ClFO2S/c1-5-4-6(12(8,10)11)2-3-7(5)9/h2-4H,1H3
3. InChIKey:ALEQALYEZFNWOP-UHFFFAOYAH
4. Std. InChI:InChI=1S/C7H6ClFO2S/c1-5-4-6(12(8,10)11)2-3-7(5)9/h2-4H,1H3
5. Std. InChIKey:ALEQALYEZFNWOP-UHFFFAOYSA-N