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| CAS No.: | 86728-85-0 |
|---|---|
| Name: | Ethyl S-4-chloro-3-hydroxybutyrate |
| Article Data: | 184 |
| Molecular Structure: | |
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|
|
| Formula: | C6H11ClO3 |
| Molecular Weight: | 166.605 |
| Synonyms: | Ethyl (S)-(-)-4-chloro-3-hydroxybutyrate; |
| EINECS: | -0 |
| Density: | 1.187 g/cm3 |
| Boiling Point: | 263.4 °C at 760 mmHg |
| Flash Point: | 113.1 °C |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 41 |
| Safety: | 26-36-39 |
| PSA: | 46.53000 |
| LogP: | 0.53930 |
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Specification
The IUPAC name of this chemical is ethyl (3S)-4-chloro-3-hydroxybutanoate. With the CAS registry number 86728-85-0, it is also named as butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (3R)-. The product's categories are Alcohols, Hydroxy Esters and Derivatives; Chiral Compounds; Starting Raw Materials & Intermediates; Chiral Building Blocks; Simple Alcohols (Chiral); Synthetic Organic Chemistry; Esters; Organic Building Blocks. It is colorless to light yellow liquid which should avoid oxidizer, alkali, acid, amine, alcohol and thiol. Asits usage, Ethyl S-4-chloro-3-hydroxybutyrate can be used as intermediate of atorvastatin calcium and atorvastatin. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of Ethyl S-4-chloro-3-hydroxybutyrate can be summarized as: (1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.05; (6)ACD/BCF (pH 7.4): 1.05; (7)ACD/KOC (pH 5.5): 36.08; (8)ACD/KOC (pH 7.4): 36.08; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.453; (13)Molar Refractivity: 37.96 cm3; (14)Molar Volume: 140.3 cm3; (15)Polarizability: 15.04×10-24 cm3; (16)Surface Tension: 37.8 dyne/cm; (17)Enthalpy of Vaporization: 58.21 kJ/mol; (18)Vapour Pressure: 0.00145 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 166.039672; (21)MonoIsotopic Mass: 166.039672; (22)Topological Polar Surface Area: 46.5; (23)Heavy Atom Count: 10; (24)Complexity: 105.
When you are using this chemical, please be cautious about it as the following:
It has serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and eye / face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:ClC[C@H](O)CC(=O)OCC
2. InChI:InChI=1/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1
3. InChIKey:ZAJNMXDBJKCCAT-RXMQYKEDBN