3-Fluoro-4-methylsulfonylbenzoic acid supplier

Name
3-Fluoro-4-(methylsulphonyl)benzoic acid
EINECS
CAS No. 185945-88-4
Article Data3
CAS DataBase
Density 1.475 g/cm³
Solubility
Melting Point
Formula C₈H₇FO₄S
Boiling Point 429.228 °C at 760 mmHg
Molecular Weight 218.206
Flash Point 213.39 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 4-Carboxy-3-fluorophenyl methyl sulphone;
PSA 79.82000
LogP 2.00820

3-Fluoro-4-methylsulfonylbenzoic acid Specification

The Benzoic acid, 3-fluoro-4-(methylsulfonyl)-, with the CAS registry number 185945-88-4, is also known as 4-Carboxy-3-fluorophenyl methyl sulphone. This chemical's molecular formula is C₈H₇FO₄S and molecular weight is 218.20. What's more, both its IUPAC name and systematic name are the same which is called 3-Fluoro-4-methylsulfonylbenzoic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzoic acid, 3-fluoro-4-(methylsulfonyl)- are: (1)ACD/LogP: 0.697; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.58; (4)ACD/LogD (pH 7.4): -2.42; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 79.82 Å²; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 46.585 cm³; (15)Molar Volume: 147.95 cm³; (16)Polarizability: 18.468×10^-24cm³; (17)Surface Tension: 48.85 dyne/cm; (18)Density: 1.475 g/cm³; (19)Flash Point: 213.39 °C; (20)Enthalpy of Vaporization: 72.154 kJ/mol; (21)Boiling Point: 429.228 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(C)(=O)c1ccc(cc1F)C(O)=O
(2) InChI: InChI=1S/C8H7FO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
(3) InChIKey: QJHFDGZWRWQZCR-UHFFFAOYSA-N

Product Name

3-Fluoro-4-(methylsulphonyl)benzoic acid

3-Fluoro-4-methylsulfonylbenzoic acid Specification

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