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| CAS No.: | 194019-11-9 |
|---|---|
| Name: | 3-BROMO-4-FLUOROPHENYLACETIC ACID |
| Molecular Structure: | |
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| Formula: | C8H6BrFO2 |
| Molecular Weight: | 233.037 |
| Synonyms: | 2-(3-Bromo-4-fluorophenyl)aceticacid; |
| Density: | 1.698 g/cm3 |
| Melting Point: | 67 °C |
| Boiling Point: | 326.8 °C at 760 mmHg |
| Flash Point: | 151.444 °C |
| Solubility: | Slightly soluble in water. |
| PSA: | 37.30000 |
| LogP: | 2.21530 |
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Specification
The 3-Bromo-4-fluorophenylacetic acid is an organic compound with the formula C8H6BrFO2. The IUPAC name of this chemical is 2-(3-bromo-4-fluorophenyl)acetic acid. With the CAS registry number 194019-11-9, it is also named as Benzeneacetic acid, 3-bromo-4-fluoro-. The product's category is Benzene Series.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.74; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 45.05 cm3; (14)Molar Volume: 137.2 cm3; (15)Polarizability: 17.85×10-24 cm3; (16)Surface Tension: 49 dyne/cm; (17)Enthalpy of Vaporization: 60.07 kJ/mol; (18)Vapour Pressure: 8.55E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 231.95352; (21)MonoIsotopic Mass: 231.95352; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 12; (24)Complexity: 174.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(cc1Br)CC(=O)O
2. InChI:InChI=1/C8H6BrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)
3. InChIKey:XXFGIJYSXNXNAU-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C8H6BrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)
5. Std. InChIKey:XXFGIJYSXNXNAU-UHFFFAOYSA-N