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| CAS No.: | 108211-36-5 |
|---|---|
| Name: | (R)-4,4,4-TRIFLUORO-3-HYDROXYBUTYRIC ACID |
| Molecular Structure: | |
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| Formula: | C4H5F3O3 |
| Molecular Weight: | 158.077 |
| Synonyms: | Butanoicacid, 4,4,4-trifluoro-3-hydroxy-, (R)-; |
| Density: | 1.527 g/cm3 |
| Boiling Point: | 261.3 °C at 760 mmHg |
| Flash Point: | 111.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 57.53000 |
| LogP: | 0.38430 |
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Specification
The Butanoic acid,4,4,4-trifluoro-3-hydroxy-, (3R)- is an organic comppound with the formula C4H5F3O3. The systematic name of this chemical is (3R)-4,4,4-trifluoro-3-hydroxybutanoic acid and the CAS registry number is 108211-36-5. In addition, the molecular weight is 158.08.
The other characteristics of Butanoic acid,4,4,4-trifluoro-3-hydroxy-, (3R)- can be summarized as: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.42; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.382; (14)Molar Refractivity: 24.09 cm3; (15)Molar Volume: 103.4 cm3; (16)Polarizability: 9.55×10-24 cm3; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 1.527 g/cm3; (19)Flash Point: 111.8 °C; (20)Enthalpy of Vaporization: 57.96 kJ/mol; (21)Boiling Point: 261.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00167 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)[C@H](O)CC(=O)O
2. InChI:InChI=1/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)/t2-/m1/s1
3. InChIKey:ASQMUMZEQLWJRC-UWTATZPHBR
4. Std. InChI:InChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)/t2-/m1/s1
5. Std. InChIKey:ASQMUMZEQLWJRC-UWTATZPHSA-N