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| CAS No.: | 877397-65-4 |
|---|---|
| Name: | (S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol |
| Article Data: | 30 |
| Molecular Structure: | |
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| Formula: | C8H7Cl2FO |
| Molecular Weight: | 209.047 |
| Synonyms: | (1S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol;(S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol; |
| EINECS: | 700-699-9 |
| Density: | 1.407 g/cm3 |
| Boiling Point: | 261.329 °C at 760 mmHg |
| Flash Point: | 111.848 °C |
| PSA: | 20.23000 |
| LogP: | 3.18580 |
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Specification
This chemical is an organic compound with the formula C8H7Cl2FO. The IUPAC name of this chemical is (1S)-1-(2,6-dichloro-3-fluorophenyl)ethanol. With the CAS registry number 877397-65-4, it is also named as benzenemethanol, 2,6-dichloro-3-fluoro-α-methyl-, (alphaS)-. The product's category is Pharmaceutical Intermediate. In addition, the molecular weight is 209.04.
The other characteristics of (S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol can be summarized as: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 66; (6)ACD/BCF (pH 7.4): 66; (7)ACD/KOC (pH 5.5): 697; (8)ACD/KOC (pH 7.4): 697; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.547; (13)Molar Refractivity: 47.124 cm3; (14)Molar Volume: 148.616 cm3; (15)Polarizability: 18.681×10-24 cm3; (16)Surface Tension: 41.906 dyne/cm; (17)Enthalpy of Vaporization: 52.726 kJ/mol; (18)Vapour Pressure: 0.006 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 207.985798; (21)MonoIsotopic Mass: 207.985798; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 12; (24)Complexity: 156; (25)Defined Atom StereoCenter Count: 1.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1c(c(Cl)c(F)cc1)[C@@H](O)C
2. InChI:InChI=1/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1
3. InChIKey:JAOYKRSASYNDGH-BYPYZUCNBJ
4. Std. InChI:InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1
5. Std. InChIKey:JAOYKRSASYNDGH-BYPYZUCNSA-N