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CAS No.: | 2267-40-5 |
---|---|
Name: | 3-CHLOROSULFONYL-4-FLUORO-BENZOIC ACID |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C7H4ClFO4S |
Molecular Weight: | 238.624 |
Synonyms: | 3-Chlorosulfonyl-4-fluorobenzoicacid; |
Density: | 1.67 g/cm3 |
Melting Point: | 147-148℃ |
Boiling Point: | 388.6 °C at 760 mmHg |
Flash Point: | 188.8 °C |
PSA: | 79.82000 |
LogP: | 2.53220 |
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The Benzoic acid,3-(chlorosulfonyl)-4-fluoro-, also known as 3-(Chlorosulfonyl)-4-fluoro-benzoic acid, is the organic compound with the formula C7H4ClFO4S. With the CAS registry number 2267-40-5, its IUPAC name is 3-chlorosulfonyl-4-fluorobenzoic acid.
Physical properties of Benzoic acid,3-(chlorosulfonyl)-4-fluoro-: (1)ACD/LogP: 2.00; (2)ACD/LogD (pH 5.5): -0.46; (3)ACD/LogD (pH 7.4): -1.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.01; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 46.78 cm3; (13)Molar Volume: 142.8 cm3; (14)Surface Tension: 55.5 dyne/cm; (15)Density: 1.67 g/cm3; (16)Flash Point: 188.8 °C; (17)Enthalpy of Vaporization: 67.28 kJ/mol; (18)Boiling Point: 388.6 °C at 760 mmHg; (19)Vapour Pressure: 9.79E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)F
(2)InChI: InChI=1S/C7H4ClFO4S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3H,(H,10,11)
(3)InChIKey: LZGZJLJZSAGDKR-UHFFFAOYSA-N